3-(azepan-1-ium-1-yl)propyl-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-oxidanyl-propyl]azanium

Systemtic Name: 3-(azepan-1-ium-1-yl)propyl-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-oxidanyl-propyl]azanium Openeye Name: 3-(azepan-1-ium-1-yl)propyl-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-hydroxy-propyl]ammonium CAS Name: 3-(1-azepan-1-iumyl)propyl-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]ammonium IUPAC Name: 3-(azepan-1-ium-1-yl)propyl-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]azanium Traditional Name: 3-(azepan-1-ium-1-yl)propyl-[(2S)-3-(4-tert-butyl-2-methyl-phenoxy)-2-hydroxy-propyl]ammonium Formula: C23H42N2O2+2 MolecularWeight: 378.59178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(C)(C)C)OCC(C[NH2+]CCC[NH+]2CCCCCC2)O

Isomeric SMILES

CC1=C(C=CC(=C1)C(C)(C)C)OC[C@H](C[NH2+]CCC[NH+]2CCCCCC2)O

InChI

InChI=1S/C23H40N2O2/c1-19-16-20(23(2,3)4)10-11-22(19)27-18-21(26)17-24-12-9-15-25-13-7-5-6-8-14-25/h10-11,16,21,24,26H,5-9,12-15,17-18H2,1-4H3/p+2/t21-/m0/s1