Free Chemical Databases
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[Synonyms]
LS-16729
2-(2'-Trimethylaminoethylthio)benzimidazoline bromide hydrobromide
(2-(2-Benzimidazolylthio)ethyl)trimethylammonium bromide hydrobromide
AMMONIUM, (2-(2-BENZIMIDAZOLYLTHIO)ETHYL)TRIMETHYL-, BROMIDE, MONOHYDROBROMIDE
18129-33-4
[Structure]
[ Properties Computed from Structure]
Molecular Weight 397.17236 [g/mol] Molecular Formula C12H19Br2N3S H-Bond Donor 2 H-Bond Acceptor 3 Rotatable Bond Count 4 Tautomer Count 4 Exact Mass 396.964597 MonoIsotopic Mass 394.966644 Topological Polar Surface Area 29.9 Heavy Atom Count 18 Formal Charge 0 Complexity 213 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 3
[ Descriptors Computed from Structure]
IUPAC Name: 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide
Canonical SMILES: C[N+](C)(C)CCSC1=[NH+]C2=CC=CC=C2N1.[Br-].[Br-]
InChI: InChI=1/C12H18N3S.2BrH/c1-15(2,
3)8-9-16-12-13-10-6-4-5-7-11(10)14-12;;/h4-7H,8-9H2,1-3H3,(H,13,
14);2*1H/q+1;;/p-1/fC12H19N3S.2Br/h13-14H;2*1h/q+2;2*-1
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