1-(2-azanylethyl)-1-(2,3-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-piperidin-4-yl-benzimidazol-1-ium-2-amine trihydrate

Systemtic Name: 1-(2-azanylethyl)-1-(2,3-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-piperidin-4-yl-benzimidazol-1-ium-2-amine trihydrate Openeye Name: 1-(2-aminoethyl)-1-(2,3-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-(4-piperidyl)benzimidazol-1-ium-2-amine trihydrate CAS Name: 1-(2-aminoethyl)-1-(2,3-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-(4-piperidinyl)-2-benzimidazol-1-iumamine trihydrate IUPAC Name: 1-(2-aminoethyl)-1-(2,3-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-piperidin-4-ylbenzimidazol-1-ium-2-amine trihydrate Traditional Name: 2-[2-amino-1-(2,3-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-(4-piperidyl)benzimidazol-1-ium-1-yl]ethylamine trihydrate Formula: C24H40N7O3+ MolecularWeight: 474.6195

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C(CCC2)[N+]3(C4=CC=CC(=C4N=C3N)C5CCNCC5)CCN)N=C1C.O.O.O

Isomeric SMILES

CC1=NC2=C(C(CCC2)[N+]3(C4=CC=CC(=C4N=C3N)C5CCNCC5)CCN)N=C1C.O.O.O

InChI

InChI=1S/C24H34N7.3H2O/c1-15-16(2)29-23-19(28-15)6-4-8-21(23)31(14-11-25)20-7-3-5-18(22(20)30-24(31)26)17-9-12-27-13-10-17;;;/h3,5,7,17,21,27H,4,6,8-14,25H2,1-2H3,(H2,26,30);3*1H2/q+1;;;