N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-N-phenyl-1-propyl-pyridin-1-ium-2-carboxamide iodide

Systemtic Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-N-phenyl-1-propyl-pyridin-1-ium-2-carboxamide iodide Openeye Name: N-[(3-tert-butyl-4-hexadecoxy-phenyl)methyl]-N-phenyl-1-propyl-pyridin-1-ium-2-carboxamide iodide CAS Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propyl-2-pyridin-1-iumcarboxamide iodide IUPAC Name: N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide Traditional Name: N-(3-tert-butyl-4-cetyloxy-benzyl)-N-phenyl-1-propyl-pyridin-1-ium-2-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=CC=CC=[N+]3CCC)C(C)(C)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CN(C2=CC=CC=C2)C(=O)C3=CC=CC=[N+]3CCC)C(C)(C)C.[I-]

InChI

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