3-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate hydrate

Systemtic Name: 3-[[4-(diphenylmethyl)piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate hydrate Openeye Name: 3-[(4-benzhydrylpiperazin-4-ium-1-yl)methyl]-1H-indole-7-carboxylate hydrate CAS Name: 3-[[4-(diphenylmethyl)-1-piperazin-4-iumyl]methyl]-1H-indole-7-carboxylate hydrate IUPAC Name: 3-[(4-benzhydrylpiperazin-4-ium-1-yl)methyl]-1H-indole-7-carboxylate hydrate Traditional Name: 3-[(4-benzhydrylpiperazin-4-ium-1-yl)methyl]-1H-indole-7-carboxylate hydrate Formula: C27H29N3O3 MolecularWeight: 443.53746

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)CC4=CNC5=C4C=CC=C5C(=O)[O-].O

Isomeric SMILES

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)CC4=CNC5=C4C=CC=C5C(=O)[O-].O

InChI

InChI=1S/C27H27N3O2.H2O/c31-27(32)24-13-7-12-23-22(18-28-25(23)24)19-29-14-16-30(17-15-29)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21;/h1-13,18,26,28H,14-17,19H2,(H,31,32);1H2