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

Systemtic Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(thiophen-3-ylmethyl)azanium Openeye Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-(3-thienylmethyl)ammonium CAS Name: [3-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-(3-thiophenylmethyl)ammonium IUPAC Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(thiophen-3-ylmethyl)azanium Traditional Name: [3-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(3-thenyl)ammonium Formula: C21H32N2O2S+2 MolecularWeight: 376.55598

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH2+]CC3=CSC=C3)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CC3=CSC=C3)O

InChI

InChI=1S/C21H30N2O2S/c24-20(15-23-9-3-1-2-4-10-23)16-25-21-7-5-6-18(12-21)13-22-14-19-8-11-26-17-19/h5-8,11-12,17,20,22,24H,1-4,9-10,13-16H2/p+2/t20-/m0/s1