N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-1-methyl-N-phenyl-pyridin-1-ium-3-carboxamide iodide

Systemtic Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-1-methyl-N-phenyl-pyridin-1-ium-3-carboxamide iodide Openeye Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-1-methyl-N-phenyl-pyridin-1-ium-3-carboxamide iodide CAS Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-1-methyl-N-phenyl-3-pyridin-1-iumcarboxamide iodide IUPAC Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-3-carboxamide iodide Traditional Name: N-(3-tert-butyl-4-cetyloxy-benzyl)-1-methyl-N-phenyl-pyridin-1-ium-3-carboxamide iodide Formula: C40H59IN2O2 MolecularWeight: 726.81313

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CN(C2=CC=CC=C2)C(=O)C3=C[N+](=CC=C3)C)C(C)(C)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CN(C2=CC=CC=C2)C(=O)C3=C[N+](=CC=C3)C)C(C)(C)C.[I-]

InChI

InChI=1S/C40H59N2O2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-44-38-28-27-34(31-37(38)40(2,3)4)32-42(36-25-20-19-21-26-36)39(43)35-24-23-29-41(5)33-35;/h19-21,23-29,31,33H,6-18,22,30,32H2,1-5H3;1H/q+1;/p-1