-
Name
1-methyl-1-{[5-({2-[(1-methylpiperidinium-1-yl)methyl]-2,3-dihydro-1-benzofuran-6-yl}carbonyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}piperidinium diiodide
- EINECS
- CAS No. 10380-77-5
- Density g/cm3
- Solubility
- Melting Point
- Formula C31H42 N2 O3 . 2 I
- Boiling Point °Cat760mmHg
- Molecular Weight 744.55
- Flash Point °C
- Transport Information
- Appearance
- Safety A deadly poison by subcutaneous and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and I−.
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 1,1'-[Carbonylbis(2,3-dihydro-5,2-benzofurandiyl)methylene]bis[1-methylpiperidiniumiodide] (6CI,7CI); Bis(2,3-dihydro-2-piperidinomethyl-5-benzofuranyl)ketonedimethiodide; CT 3318
- PSA
- LogP
CT 3318 Chemical Properties
Molecule structure of CT 3318 (CAS NO.10380-77-5) :
IUPAC Name: [2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-6-yl]methanone diiodide
Molecular Weight: 744.48572 g/mol
Molecular Formula: C31H42I2N2O3
H-Bond Acceptor: 5
Rotatable Bond Count: 6
Exact Mass: 744.128479
MonoIsotopic Mass: 744.128479
Topological Polar Surface Area: 35.5
Heavy Atom Count: 38
Complexity: 774
Undefined Atom StereoCenter Count: 2
Canonical SMILES: C[N+]1(CCCCC1)CC2CC3=C(O2)C=C(C=C3)C(=O)C4=CC5=C(C=C4)OC(C5)C[N+]6
(CCCCC6)C.[I-].[I-]
InChI: InChI=1S/C31H42N2O3.2HI/c1-32(13-5-3-6-14-32)21-27-18-23-9-10-25(20-30(23)36-27)31(34)24-11-12-29-26(17-24)19-28(35-29)22-33(2)15-7-4-8-16-33;;/h9-12,17,20,27-28H,3-8,13-16,18-19,21-22H2,1-2H3;2*1H/q+2;;/p-2
InChIKey of CT 3318 (CAS NO.10380-77-5) : FYKFHSSTYIVTMD-UHFFFAOYSA-L
CT 3318 Toxicity Data With Reference
| 1. | ivn-rat LD50:1500 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 120 (1959),53. | ||
| 2. | scu-mus LD50:1100 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 106 (1956),395. | ||
| 3. | ivn-dog LDLo:400 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 106 (1956),395. | ||
| 4. | scu-cat LDLo:700 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 106 (1956),395. | ||
| 5. | ivn-rbt LDLo:250 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 106 (1956),395. | ||
| 6. | scu-gpg LDLo:400 µg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 106 (1956),395. | ||
| 7. | ivn-ckn LD50:1 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 120 (1959),53. |
CT 3318 Safety Profile
A deadly poison by subcutaneous and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and I−.
CT 3318 Specification
CT 3318 (CAS NO.10380-77-5) is also called Diiodomethylate de la bis(piperidinomethyl-coumaranyl-5)cetone ; Diiodomethylate de la bis(piperidinomethyl-coumaranyl-5)cetone [French] ; Diiodometilato del bispiperidinometilcumaranil-5-chetone ; Diiodometilato del bispiperidinometilcumaranil-5-chetone [Italian] ; Piperidinium, 1,1'-(carbonylbis((2,3-dihydro-5,2-benzofurandiyl)methylene))bis(1-methyl-, diiodide .
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