3-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methylazaniumyl]propyl-dimethyl-azanium

Systemtic Name: 3-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-5-chloranyl-phenyl]methylazaniumyl]propyl-dimethyl-azanium Openeye Name: 3-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-phenyl]methylammonio]propyl-dimethyl-ammonium CAS Name: 3-[[2-[(2S)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]-5-chlorophenyl]methylammonio]propyl-dimethylammonium IUPAC Name: 3-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methylazaniumyl]propyl-dimethylazanium Traditional Name: 3-[[2-[(2S)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]-5-chloro-benzyl]ammonio]propyl-dimethyl-ammonium Formula: C21H39ClN3O2+3 MolecularWeight: 401.00626

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H36ClN3O2/c1-24(2)11-7-10-23-15-18-14-19(22)8-9-21(18)27-17-20(26)16-25-12-5-3-4-6-13-25/h8-9,14,20,23,26H,3-7,10-13,15-17H2,1-2H3/p+3/t20-/m0/s1