trimethyl-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]azanium dichloride

Systemtic Name: trimethyl-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]azanium dichloride Openeye Name: 5-[4-(1-hexadecylheptadecyl)pyridin-1-ium-1-yl]pentyl-trimethyl-ammonium dichloride CAS Name: trimethyl-[5-(4-tritriacontan-17-yl-1-pyridin-1-iumyl)pentyl]ammonium dichloride IUPAC Name: trimethyl-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]azanium dichloride Traditional Name: 5-[4-(1-cetylheptadecyl)pyridin-1-ium-1-yl]pentyl-trimethyl-ammonium dichloride Formula: C46H90Cl2N2 MolecularWeight: 742.1262

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C1=CC=[N+](C=C1)CCCCC[N+](C)(C)C.[Cl-].[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C1=CC=[N+](C=C1)CCCCC[N+](C)(C)C.[Cl-].[Cl-]

InChI

InChI=1S/C46H90N2.2ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-37-45(38-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-39-42-47(43-40-46)41-35-32-36-44-48(3,4)5;;/h39-40,42-43,45H,6-38,41,44H2,1-5H3;2*1H/q+2;;/p-2