[3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(3-indazol-1-ylpropyl)azanium

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(3-indazol-1-ylpropyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-(3-indazol-1-ylpropyl)ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-[3-(1-indazolyl)propyl]ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(3-indazol-1-ylpropyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(3-indazol-1-ylpropyl)ammonium Formula: C26H38N4O2+2 MolecularWeight: 438.60552

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCCN3C4=CC=CC=C4C=N3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCCN3C4=CC=CC=C4C=N3)O

InChI

InChI=1S/C26H36N4O2/c31-24(20-29-14-5-1-2-6-15-29)21-32-25-11-7-9-22(17-25)18-27-13-8-16-30-26-12-4-3-10-23(26)19-28-30/h3-4,7,9-12,17,19,24,27,31H,1-2,5-6,8,13-16,18,20-21H2/p+2/t24-/m0/s1