1-(2-azanyl-3-methyl-butyl)-1-(3-chloranyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-piperidin-4-yl-benzimidazol-1-ium-2-amine hydrate

Systemtic Name: 1-(2-azanyl-3-methyl-butyl)-1-(3-chloranyl-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-piperidin-4-yl-benzimidazol-1-ium-2-amine hydrate Openeye Name: 1-(2-amino-3-methyl-butyl)-1-(3-chloro-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-(4-piperidyl)benzimidazol-1-ium-2-amine hydrate CAS Name: 1-(2-amino-3-methylbutyl)-1-(3-chloro-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-(4-piperidinyl)-2-benzimidazol-1-iumamine hydrate IUPAC Name: 1-(2-amino-3-methylbutyl)-1-(3-chloro-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-piperidin-4-ylbenzimidazol-1-ium-2-amine hydrate Traditional Name: [1-[[2-amino-1-(3-chloro-5,6,7,8-tetrahydroquinoxalin-5-yl)-4-(4-piperidyl)benzimidazol-1-ium-1-yl]methyl]-2-methyl-propyl]amine hydrate Formula: C25H37ClN7O+ MolecularWeight: 487.06058

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C[N+]1(C2=CC=CC(=C2N=C1N)C3CCNCC3)C4CCCC5=NC=C(N=C45)Cl)N.O

Isomeric SMILES

CC(C)C(C[N+]1(C2=CC=CC(=C2N=C1N)C3CCNCC3)C4CCCC5=NC=C(N=C45)Cl)N.O

InChI

InChI=1S/C25H35ClN7.H2O/c1-15(2)18(27)14-33(21-8-4-6-19-24(21)31-22(26)13-30-19)20-7-3-5-17(23(20)32-25(33)28)16-9-11-29-12-10-16;/h3,5,7,13,15-16,18,21,29H,4,6,8-12,14,27H2,1-2H3,(H2,28,32);1H2/q+1;