4-[4-[2-[4-(dihexylamino)phenyl]ethynyl]pyridin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[4-[2-[4-(dihexylamino)phenyl]ethynyl]pyridin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[4-[2-[4-(dihexylamino)phenyl]ethynyl]pyridin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[4-[2-[4-(dihexylamino)phenyl]ethynyl]-1-pyridin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[4-[2-[4-(dihexylamino)phenyl]ethynyl]pyridin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[4-[2-[4-(dihexylamino)phenyl]ethynyl]pyridin-1-ium-1-yl]butane-1-sulfonate Formula: C29H42N2O3S MolecularWeight: 498.72038

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(CCCCCC)C1=CC=C(C=C1)C#CC2=CC=[N+](C=C2)CCCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCN(CCCCCC)C1=CC=C(C=C1)C#CC2=CC=[N+](C=C2)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C29H42N2O3S/c1-3-5-7-9-22-31(23-10-8-6-4-2)29-17-15-27(16-18-29)13-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h15-20,24-25H,3-12,21-23,26H2,1-2H3