(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate

C31H37N3O5S — CID 23586376

About (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate

(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (PubChem CID 23586376) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• PubChem CID: 23586376
• Molecular Formula: C31H37N3O5S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
• SMILES: C[n+]1cccc2c1N=C(/C=C/C=C/C=C1\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C31H37N3O5S/c1-30(2)23-13-12-19-33(5)29(23)32-26(30)14-8-6-9-15-27-31(3,4)24-21-22(40(37,38)39)17-18-25(24)34(27)20-11-7-10-16-28(35)36/h6,8-9,12-15,17-19,21H,7,10-11,16,20H2,1-5H3,(H-,35,36,37,38,39)
• InChIKey: RCYCKYKWUCAGHC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 113.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The IUPAC name of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate (CID 23586376) is (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate.

What is the SMILES notation for (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The canonical SMILES for (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is C[n+]1cccc2c1N=C(/C=C/C=C/C=C1\N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)C2(C)C.

What is the InChIKey of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

The InChIKey is RCYCKYKWUCAGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-30(2)23-13-12-19-33(5)29(23)32-26(30)14-8-6-9-15-27-31(3,4)24-21-22(40(37,38)39)17-18-25(24)34(27)20-11-7-10-16-28(35)36/h6,8-9,12-15,17-19,21H,7,10-11,16,20H2,1-5H3,(H-,35,36,37,38,39).

What are the key properties of (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate?

(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate has a molecular weight of 563.72 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate is sourced from PubChem (CID 23586376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).