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

Systemtic Name: 1-[(2E)-2-(phenylmethylidene)heptyl]-1-(piperidin-1-ium-4-ylmethyl)-3-propan-2-yl-urea Openeye Name: 1-[(2E)-2-benzylideneheptyl]-3-isopropyl-1-(piperidin-1-ium-4-ylmethyl)urea CAS Name: 1-[(2E)-2-(phenylmethylene)heptyl]-1-(4-piperidin-1-iumylmethyl)-3-propan-2-ylurea IUPAC Name: 1-[(2E)-2-benzylideneheptyl]-1-(piperidin-1-ium-4-ylmethyl)-3-propan-2-ylurea Traditional Name: 1-[(E)-2-amyl-3-phenyl-allyl]-3-isopropyl-1-(piperidin-1-ium-4-ylmethyl)urea Formula: C24H40N3O+ MolecularWeight: 386.5939

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H39N3O/c1-4-5-7-12-23(17-21-10-8-6-9-11-21)19-27(24(28)26-20(2)3)18-22-13-15-25-16-14-22/h6,8-11,17,20,22,25H,4-5,7,12-16,18-19H2,1-3H3,(H,26,28)/p+1/b23-17+