3-[4-[(E)-2-(5-bromanyl-1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[4-[(E)-2-(5-bromanyl-1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[4-[(E)-2-(5-bromo-1H-indol-3-yl)vinyl]pyridin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[4-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]-1-pyridin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[4-[(E)-2-(5-bromo-1H-indol-3-yl)ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[4-[(E)-2-(5-bromo-1H-indol-3-yl)vinyl]pyridin-1-ium-1-yl]propane-1-sulfonate Formula: C18H17BrN2O3S MolecularWeight: 421.30818

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Br)C(=CN2)C=CC3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1Br)C(=CN2)/C=C/C3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C18H17BrN2O3S/c19-16-4-5-18-17(12-16)15(13-20-18)3-2-14-6-9-21(10-7-14)8-1-11-25(22,23)24/h2-7,9-10,12-13H,1,8,11H2,(H,22,23,24)