4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid

C42H53ClN3O6S2+ — CID 148518773

About 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid (PubChem CID 148518773) has the molecular formula C42H53ClN3O6S2+ and a molecular weight of 795.49 g/mol. Its IUPAC name is 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid
• PubChem CID: 148518773
• Molecular Formula: C42H53ClN3O6S2+
• Molecular Weight: 795.49 g/mol
• Exact Mass: 794.31
• IUPAC Name: 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid
• SMILES: CCCC[n+]1cc(Cl)cc2c1N=C(/C=C/C(=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(CS(=O)(=O)O)cc3C1(C)C)c1cccc(CCC)c1)C2(C)C
• InChI: InChI=1S/C42H52ClN3O6S2/c1-7-9-22-45-28-34(43)27-36-40(45)44-38(41(36,3)4)20-17-32(33-15-12-14-30(25-33)13-8-2)18-21-39-42(5,6)35-26-31(29-54(50,51)52)16-19-37(35)46(39)23-10-11-24-53(47,48)49/h12,14-21,25-28H,7-11,13,22-24,29H2,1-6H3,(H-,47,48,49,50,51,52)/p+1
• InChIKey: MNZGEOLFLGXOJZ-UHFFFAOYSA-O
• XLogP: 9.12
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.49
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
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 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid (CID 148518773) is 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid is CCCC[n+]1cc(Cl)cc2c1N=C(/C=C/C(=C/C=C1/N(CCCCS(=O)(=O)O)c3ccc(CS(=O)(=O)O)cc3C1(C)C)c1cccc(CCC)c1)C2(C)C.

What is the InChIKey of 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid?

The InChIKey is MNZGEOLFLGXOJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52ClN3O6S2/c1-7-9-22-45-28-34(43)27-36-40(45)44-38(41(36,3)4)20-17-32(33-15-12-14-30(25-33)13-8-2)18-21-39-42(5,6)35-26-31(29-54(50,51)52)16-19-37(35)46(39)23-10-11-24-53(47,48)49/h12,14-21,25-28H,7-11,13,22-24,29H2,1-6H3,(H-,47,48,49,50,51,52)/p+1.

What are the key properties of 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid has a molecular weight of 795.49 g/mol, XLogP of 9.12, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2Z,4E)-5-(7-butyl-5-chloro-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)-3-(3-propylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-5-(sulfomethyl)indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 148518773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).