Molecule structure of Dinitrosocimetidine (CAS NO.82038-92-4) :
IUPAC Name: 2-cyano-1-methyl-3-[2-[(5-methyl-2,3-dihydro-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,3-dinitrosoguanidine
Molecular Weight: 312.35144 g/mol
Molecular Formula: C10H16N8O2S
Density: 1.45 g/cm3
Boiling Point: 461.7 °C at 760 mmHg
Flash Point: 233 °C
Index of Refraction: 1.672
Molar Refractivity: 80.32 cm3
Molar Volume: 214.4 cm3
Polarizability: 31.84*10-24 cm3
Surface Tension: 63.6 dyne/cm
Enthalpy of Vaporization: 72.26 kJ/mol
Vapour Pressure: 1.05E-08 mmHg at 25 °C
XLogP3-AA: 0.4
H-Bond Donor: 2
H-Bond Acceptor: 10
Rotatable Bond Count: 7
Exact Mass: 312.111692
MonoIsotopic Mass: 312.111692
Topological Polar Surface Area: 126
Heavy Atom Count: 21
Complexity: 497
Canonical SMILES: CC1=C(NCN1)CSCCN(C(=NC#N)N(C)N=O)N=O
InChI: InChI=1S/C10H16N8O2S/c1-8-9(14-7-13-8)5-21-4-3-18(16-20)10(12-6-11)17(2)15-19/h13-14H,3-5,7H2,1-2H3
InChIKey of Dinitrosocimetidine (CAS NO.82038-92-4) : WYLIKPMBWILUHA-UHFFFAOYSA-N
1. | mmo-sat 200 µg/plate | CRNGDP Carcinogenesis. 2 (1981),261. | ||
2. | cyt-ham:ovr 2600 nmol/L/2H | CRNGDP Carcinogenesis. 2 (1981),261. |
Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of SOx and NOx. See also N-NITROSO COMPOUNDS.
Dinitrosocimetidine (CAS NO.82038-92-4) is also called Guanidine, 2-cyano-1,3-dinitroso-3-methyl-1-(2-(((4-methyl-4-imidazolin-5-yl)methyl)thio)ethyl)- .
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