1-(2-azanyl-3-methyl-butyl)-1-(isoquinolin-1-ylmethyl)-4-piperidin-4-yl-benzimidazol-1-ium-2-amine trihydrate trihydrochloride

Systemtic Name: 1-(2-azanyl-3-methyl-butyl)-1-(isoquinolin-1-ylmethyl)-4-piperidin-4-yl-benzimidazol-1-ium-2-amine trihydrate trihydrochloride Openeye Name: 1-(2-amino-3-methyl-butyl)-1-(1-isoquinolylmethyl)-4-(4-piperidyl)benzimidazol-1-ium-2-amine trihydrate trihydrochloride CAS Name: 1-(2-amino-3-methylbutyl)-1-(1-isoquinolinylmethyl)-4-(4-piperidinyl)-2-benzimidazol-1-iumamine trihydrate trihydrochloride IUPAC Name: 1-(2-amino-3-methylbutyl)-1-(isoquinolin-1-ylmethyl)-4-piperidin-4-ylbenzimidazol-1-ium-2-amine trihydrate trihydrochloride Traditional Name: [1-[[2-amino-1-(1-isoquinolylmethyl)-4-(4-piperidyl)benzimidazol-1-ium-1-yl]methyl]-2-methyl-propyl]amine trihydrate trihydrochloride Formula: C27H44Cl3N6O3+ MolecularWeight: 607.03566

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C[N+]1(C2=CC=CC(=C2N=C1N)C3CCNCC3)CC4=NC=CC5=CC=CC=C54)N.O.O.O.Cl.Cl.Cl

Isomeric SMILES

CC(C)C(C[N+]1(C2=CC=CC(=C2N=C1N)C3CCNCC3)CC4=NC=CC5=CC=CC=C54)N.O.O.O.Cl.Cl.Cl

InChI

InChI=1S/C27H35N6.3ClH.3H2O/c1-18(2)23(28)16-33(17-24-21-7-4-3-6-19(21)12-15-31-24)25-9-5-8-22(26(25)32-27(33)29)20-10-13-30-14-11-20;;;;;;/h3-9,12,15,18,20,23,30H,10-11,13-14,16-17,28H2,1-2H3,(H2,29,32);3*1H;3*1H2/q+1;;;;;;