(E)-3-[3-(4-hexoxyphenyl)-1-phenyl-pyrazol-4-yl]-2-(4-methylpiperazin-4-ium-1-yl)carbonyl-prop-2-enenitrile

Systemtic Name: (E)-3-[3-(4-hexoxyphenyl)-1-phenyl-pyrazol-4-yl]-2-(4-methylpiperazin-4-ium-1-yl)carbonyl-prop-2-enenitrile Openeye Name: (E)-3-[3-(4-hexoxyphenyl)-1-phenyl-pyrazol-4-yl]-2-(4-methylpiperazin-4-ium-1-carbonyl)prop-2-enenitrile CAS Name: (E)-3-[3-(4-hexoxyphenyl)-1-phenyl-4-pyrazolyl]-2-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-2-propenenitrile IUPAC Name: (E)-3-[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]-2-(4-methylpiperazin-4-ium-1-carbonyl)prop-2-enenitrile Traditional Name: (E)-3-[3-(4-hexoxyphenyl)-1-phenyl-pyrazol-4-yl]-2-(4-methylpiperazin-4-ium-1-carbonyl)acrylonitrile Formula: C30H36N5O2+ MolecularWeight: 498.63914

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2C=C(C#N)C(=O)N3CC[NH+](CC3)C)C4=CC=CC=C4

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C(\C#N)/C(=O)N3CC[NH+](CC3)C)C4=CC=CC=C4

InChI

InChI=1S/C30H35N5O2/c1-3-4-5-9-20-37-28-14-12-24(13-15-28)29-26(23-35(32-29)27-10-7-6-8-11-27)21-25(22-31)30(36)34-18-16-33(2)17-19-34/h6-8,10-15,21,23H,3-5,9,16-20H2,1-2H3/p+1/b25-21+