[4-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(phenylmethyl)azanium

Systemtic Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(phenylmethyl)azanium Openeye Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-phenyl]methyl-benzyl-ammonium CAS Name: [4-[(2S)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-(phenylmethyl)ammonium IUPAC Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl-benzylazanium Traditional Name: [4-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-3-methoxy-benzyl]-benzyl-ammonium Formula: C25H38N2O3+2 MolecularWeight: 414.58082

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CC2=CC=CC=C2)OCC(C[NH+]3CCCCCCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CC2=CC=CC=C2)OC[C@H](C[NH+]3CCCCCCC3)O

InChI

InChI=1S/C25H36N2O3/c1-29-25-16-22(18-26-17-21-10-6-5-7-11-21)12-13-24(25)30-20-23(28)19-27-14-8-3-2-4-9-15-27/h5-7,10-13,16,23,26,28H,2-4,8-9,14-15,17-20H2,1H3/p+2/t23-/m0/s1