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

Systemtic Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-N-phenyl-1-propyl-pyridin-1-ium-3-carboxamide iodide Openeye Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-N-phenyl-1-propyl-pyridin-1-ium-3-carboxamide iodide CAS Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propyl-3-pyridin-1-iumcarboxamide iodide IUPAC Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide Traditional Name: N-(3-tert-butyl-4-cetyloxy-benzyl)-N-phenyl-1-propyl-pyridin-1-ium-3-carboxamide iodide Formula: C42H63IN2O2 MolecularWeight: 754.86629

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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)CCC)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)CCC)C(C)(C)C.[I-]

InChI

InChI=1S/C42H63N2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-32-46-40-29-28-36(33-39(40)42(3,4)5)34-44(38-26-21-20-22-27-38)41(45)37-25-24-31-43(35-37)30-7-2;/h20-22,24-29,31,33,35H,6-19,23,30,32,34H2,1-5H3;1H/q+1;/p-1