(E)-3-[1,3-dimethyl-5-(4-methyl-1,4-diazepan-4-ium-1-yl)pyrazol-4-yl]prop-2-enoate

Systemtic Name: (E)-3-[1,3-dimethyl-5-(4-methyl-1,4-diazepan-4-ium-1-yl)pyrazol-4-yl]prop-2-enoate Openeye Name: (E)-3-[1,3-dimethyl-5-(4-methyl-1,4-diazepan-4-ium-1-yl)pyrazol-4-yl]prop-2-enoate CAS Name: (E)-3-[1,3-dimethyl-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-4-pyrazolyl]-2-propenoate IUPAC Name: (E)-3-[1,3-dimethyl-5-(4-methyl-1,4-diazepan-4-ium-1-yl)pyrazol-4-yl]prop-2-enoate Traditional Name: (E)-3-[1,3-dimethyl-5-(4-methyl-1,4-diazepan-4-ium-1-yl)pyrazol-4-yl]acrylate Formula: C14H22N4O2 MolecularWeight: 278.35008

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C=CC(=O)[O-])N2CCC[NH+](CC2)C)C

Isomeric SMILES

CC1=NN(C(=C1/C=C/C(=O)[O-])N2CCC[NH+](CC2)C)C

InChI

InChI=1S/C14H22N4O2/c1-11-12(5-6-13(19)20)14(17(3)15-11)18-8-4-7-16(2)9-10-18/h5-6H,4,7-10H2,1-3H3,(H,19,20)/b6-5+