(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate

C54H69N3O9S — CID 58069279

About (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate (PubChem CID 58069279) has the molecular formula C54H69N3O9S and a molecular weight of 936.22 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 58069279
• Molecular Formula: C54H69N3O9S
• Molecular Weight: 936.22 g/mol
• Exact Mass: 935.48
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc31)O2
• InChI: InChI=1S/C54H69N3O9S/c1-36-37(2)50-41(38(3)49(36)61)30-31-54(8,66-50)51(62)55-32-20-22-39(58)21-12-10-18-34-57-45-29-28-40(67(63,64)65)35-43(45)53(6,7)47(57)26-14-9-13-25-46-52(4,5)42-23-16-17-24-44(42)56(46)33-19-11-15-27-48(59)60/h9,13-14,16-17,23-26,28-29,35H,10-12,15,18-22,27,30-34H2,1-8H3,(H3-,55,59,60,61,62,63,64,65)
• InChIKey: PFMJEMWWFFINMA-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 176.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.22
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate (CID 58069279) is (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C3=[N+](CCCCCC(=O)O)c4ccccc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc31)O2.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate?

The InChIKey is PFMJEMWWFFINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N3O9S/c1-36-37(2)50-41(38(3)49(36)61)30-31-54(8,66-50)51(62)55-32-20-22-39(58)21-12-10-18-34-57-45-29-28-40(67(63,64)65)35-43(45)53(6,7)47(57)26-14-9-13-25-46-52(4,5)42-23-16-17-24-44(42)56(46)33-19-11-15-27-48(59)60/h9,13-14,16-17,23-26,28-29,35H,10-12,15,18-22,27,30-34H2,1-8H3,(H3-,55,59,60,61,62,63,64,65).

What are the key properties of (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate has a molecular weight of 936.22 g/mol, XLogP of 9.85, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-[9-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]-6-oxononyl]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 58069279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).