3-(4-methylphenyl)-1-[(2E)-2-(phenylmethylidene)heptyl]-1-(piperidin-1-ium-4-ylmethyl)urea

Systemtic Name: 3-(4-methylphenyl)-1-[(2E)-2-(phenylmethylidene)heptyl]-1-(piperidin-1-ium-4-ylmethyl)urea Openeye Name: 1-[(2E)-2-benzylideneheptyl]-1-(piperidin-1-ium-4-ylmethyl)-3-(p-tolyl)urea CAS Name: 3-(4-methylphenyl)-1-[(2E)-2-(phenylmethylene)heptyl]-1-(4-piperidin-1-iumylmethyl)urea IUPAC Name: 1-[(2E)-2-benzylideneheptyl]-3-(4-methylphenyl)-1-(piperidin-1-ium-4-ylmethyl)urea Traditional Name: 1-[(E)-2-amyl-3-phenyl-allyl]-1-(piperidin-1-ium-4-ylmethyl)-3-(p-tolyl)urea Formula: C28H40N3O+ MolecularWeight: 434.6367

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=CC1=CC=CC=C1)CN(CC2CC[NH2+]CC2)C(=O)NC3=CC=C(C=C3)C

Isomeric SMILES

CCCCC/C(=C\C1=CC=CC=C1)/CN(CC2CC[NH2+]CC2)C(=O)NC3=CC=C(C=C3)C

InChI

InChI=1S/C28H39N3O/c1-3-4-6-11-26(20-24-9-7-5-8-10-24)22-31(21-25-16-18-29-19-17-25)28(32)30-27-14-12-23(2)13-15-27/h5,7-10,12-15,20,25,29H,3-4,6,11,16-19,21-22H2,1-2H3,(H,30,32)/p+1/b26-20+