(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C36H44Cl2N3O9S3+ — CID 140619093

About (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 140619093) has the molecular formula C36H44Cl2N3O9S3+ and a molecular weight of 829.87 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 140619093
• Molecular Formula: C36H44Cl2N3O9S3+
• Molecular Weight: 829.87 g/mol
• Exact Mass: 828.16
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC2)=Nc2c1cc(Cl)c[n+]2CCCCS(=O)(=O)O
• InChI: InChI=1S/C36H43Cl2N3O9S3/c1-35(2)29-21-26(37)23-40(17-5-7-19-51(42,43)44)34(29)39-31(35)15-11-24-9-10-25(33(24)38)12-16-32-36(3,4)28-22-27(53(48,49)50)13-14-30(28)41(32)18-6-8-20-52(45,46)47/h11-16,21-23H,5-10,17-20H2,1-4H3,(H2-,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: CWTQJUOMUGEKLW-UHFFFAOYSA-O
• XLogP: 7.02
• TPSA: 182.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.87
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 140619093) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC2)=Nc2c1cc(Cl)c[n+]2CCCCS(=O)(=O)O.

What is the InChIKey of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is CWTQJUOMUGEKLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43Cl2N3O9S3/c1-35(2)29-21-26(37)23-40(17-5-7-19-51(42,43)44)34(29)39-31(35)15-11-24-9-10-25(33(24)38)12-16-32-36(3,4)28-22-27(53(48,49)50)13-14-30(28)41(32)18-6-8-20-52(45,46)47/h11-16,21-23H,5-10,17-20H2,1-4H3,(H2-,42,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 829.87 g/mol, XLogP of 7.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-chloro-3,3-dimethyl-7-(4-sulfobutyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 140619093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).