4-[4-[4-(Diethylamino)phenyl]-1,3-butadienyl]-1-[2-hydroxy-3-[(2-hydroxyethyl)dimethylammonio]propyl]pyridinium diacetate supplier

Name
NEURODYE RH-795, PURE
EINECS
CAS No. 336185-18-3
Density
Solubility
Melting Point
Formula C₂₆H₃₉N₃O₂⁺²
Boiling Point
Molecular Weight 425.6057
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [(2S)-3-[4-[(1Z,3Z)-4-(4-diethylaminophenyl)buta-1,3-dienyl]pyridin-1-yl]-2-hydroxy-propyl]-(2-hydroxyethyl)-dimethyl-azanium;[(2R)-3-[4-[(1Z,3Z)-4-(4-diethylaminophenyl)buta-1,3-dienyl]pyridin-1-yl]-2-hydroxy-propyl]-(2-hydroxyethyl)-dimethyl-azanium;[(2S)-3-[4-[4-(4-diethylaminophenyl)buta-1,3-dienyl]pyridin-1-yl]-2-hydroxy-propyl]-(2-hydroxyethyl)-dimethyl-azanium;
PSA 128.66000
LogP -0.40640

4-[4-[4-(Diethylamino)phenyl]-1,3-butadienyl]-1-[2-hydroxy-3-[(2-hydroxyethyl)dimethylammonio]propyl]pyridinium diacetate Specification

The CAS register number of 4-[4-[4-(Diethylamino)phenyl]-1,3-butadienyl]-1-[2-hydroxy-3-[(2-hydroxyethyl)dimethylammonio]propyl]pyridinium diacetate is 336185-18-3. It also can be called as N-3-(dimethylethanolammoniumpropyl-2-ol)-4-(4-(4-(diethylamino)phenyl)butadienyl)pyridinium diacetate and the systematic name about this chemical is [(2S)-3-[4-[(1Z,3Z)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]-2-hydroxypropyl]-(2-hydroxyethyl)-dimethylazanium.

Physical properties about 4-[4-[4-(Diethylamino)phenyl]-1,3-butadienyl]-1-[2-hydroxy-3-[(2-hydroxyethyl)dimethylammonio]propyl]pyridinium diacetate are: (1)ACD/LogP: -1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.26; (4)ACD/LogD (pH 7.4): -1.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.04; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 25.58Å².

People can use the following data to convert to the molecule structure.
1.SMILES: OCC[N+](C)(C)C[C@@H](O)C[n+]2ccc(C=CC=Cc1ccc(N(CC)CC)cc1)cc2
2.InChI: InChI=1/C26H39N3O2/c1-5-28(6-2)25-13-11-23(12-14-25)9-7-8-10-24-15-17-27(18-16-24)21-26(31)22-29(3,4)19-20-30/h7-18,26,30-31H,5-6,19-22H2,1-4H3/q+2/t26-/m0/s1
3.InChIKey: GJYPCNDYOQMPNF-SANMLTNEBT
4.Std. InChI: InChI=1S/C26H39N3O2/c1-5-28(6-2)25-13-11-23(12-14-25)9-7-8-10-24-15-17-27(18-16-24)21-26(31)22-29(3,4)19-20-30/h7-18,26,30-31H,5-6,19-22H2,1-4H3/q+2/t26-/m0/s1

Product Name

NEURODYE RH-795, PURE

4-[4-[4-(Diethylamino)phenyl]-1,3-butadienyl]-1-[2-hydroxy-3-[(2-hydroxyethyl)dimethylammonio]propyl]pyridinium diacetate Specification

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