3-[4-(8-butoxy-7,7-dimethyl-8-oxidanylidene-5-pyridin-4-yl-octan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[4-(8-butoxy-7,7-dimethyl-8-oxidanylidene-5-pyridin-4-yl-octan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[4-[6-butoxy-1-ethyl-5,5-dimethyl-6-oxo-3-(4-pyridyl)hexyl]pyridin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)-1-pyridin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[4-[6-butoxy-1-ethyl-6-keto-5,5-dimethyl-3-(4-pyridyl)hexyl]pyridin-1-ium-1-yl]propane-1-sulfonate Formula: C27H40N2O5S MolecularWeight: 504.6819

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(C)(C)CC(CC(CC)C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-])C2=CC=NC=C2

Isomeric SMILES

CCCCOC(=O)C(C)(C)CC(CC(CC)C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-])C2=CC=NC=C2

InChI

InChI=1S/C27H40N2O5S/c1-5-7-18-34-26(30)27(3,4)21-25(23-9-13-28-14-10-23)20-22(6-2)24-11-16-29(17-12-24)15-8-19-35(31,32)33/h9-14,16-17,22,25H,5-8,15,18-21H2,1-4H3