methyl-[1-(4-methylphenyl)-4-naphthalen-2-yl-butyl]azanium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: methyl-[1-(4-methylphenyl)-4-naphthalen-2-yl-butyl]azanium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: methyl-[4-(2-naphthyl)-1-(p-tolyl)butyl]ammonium citrate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylate; methyl-[1-(4-methylphenyl)-4-(2-naphthalenyl)butyl]ammonium IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylate; methyl-[1-(4-methylphenyl)-4-naphthalen-2-ylbutyl]azanium Traditional Name: methyl-[4-(2-naphthyl)-1-(p-tolyl)butyl]ammonium citrate Formula: C72H83N3O7 MolecularWeight: 1102.44532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CCCC2=CC3=CC=CC=C3C=C2)[NH2+]C.CC1=CC=C(C=C1)C(CCCC2=CC3=CC=CC=C3C=C2)[NH2+]C.CC1=CC=C(C=C1)C(CCCC2=CC3=CC=CC=C3C=C2)[NH2+]C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

CC1=CC=C(C=C1)C(CCCC2=CC3=CC=CC=C3C=C2)[NH2+]C.CC1=CC=C(C=C1)C(CCCC2=CC3=CC=CC=C3C=C2)[NH2+]C.CC1=CC=C(C=C1)C(CCCC2=CC3=CC=CC=C3C=C2)[NH2+]C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/3C22H25N.C6H8O7/c3*1-17-10-13-20(14-11-17)22(23-2)9-5-6-18-12-15-19-7-3-4-8-21(19)16-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3-4,7-8,10-16,22-23H,5-6,9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)