(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-1-ium-2-yl-propan-1-amine; (Z)-but-2-enedioate

Systemtic Name: (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-1-ium-2-yl-propan-1-amine; (Z)-but-2-enedioate Openeye Name: (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-1-ium-2-yl-propan-1-amine; (Z)-but-2-enedioate CAS Name: (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridin-1-iumyl)-1-propanamine; (Z)-2-butenedioate IUPAC Name: (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-1-ium-2-ylpropan-1-amine; (Z)-but-2-enedioate Traditional Name: [(3S)-3-(4-bromophenyl)-3-pyridin-1-ium-2-yl-propyl]-dimethyl-amine maleate Formula: C20H22BrN2O4- MolecularWeight: 434.30368

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=[NH+]2.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CN(C)CC[C@@H](C1=CC=C(C=C1)Br)C2=CC=CC=[NH+]2.C(=C\C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t15-;/m0./s1