2-acetamidoethyl-[[2-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methyl]azanium

Systemtic Name: 2-acetamidoethyl-[[2-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methyl]azanium Openeye Name: 2-acetamidoethyl-[[2-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-phenyl]methyl]ammonium CAS Name: 2-acetamidoethyl-[[2-[(2R)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]ammonium IUPAC Name: 2-acetamidoethyl-[[2-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]azanium Traditional Name: 2-acetamidoethyl-[2-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-benzyl]ammonium Formula: C20H34ClN3O3+2 MolecularWeight: 399.95526

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H32ClN3O3/c1-16(25)23-9-8-22-13-17-12-18(21)6-7-20(17)27-15-19(26)14-24-10-4-2-3-5-11-24/h6-7,12,19,22,26H,2-5,8-11,13-15H2,1H3,(H,23,25)/p+2/t19-/m1/s1