4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide

C38H49ClN2O7S2 — CID 87355762

About 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide (PubChem CID 87355762) has the molecular formula C38H49ClN2O7S2 and a molecular weight of 745.40 g/mol. Its IUPAC name is 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide.

Molecular Properties

• Compound Name: 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide
• PubChem CID: 87355762
• Molecular Formula: C38H49ClN2O7S2
• Molecular Weight: 745.40 g/mol
• Exact Mass: 744.27
• IUPAC Name: 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide
• SMILES: CC1(C)C(C=CC2=C(Cl)C(=CC=C3Nc4cccc(CCCCS(=O)(=O)O)c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.[OH-]
• InChI: InChI=1S/C38H47ClN2O6S2.H2O/c1-37(2)30-17-5-6-19-32(30)41(24-8-10-26-49(45,46)47)34(37)23-21-29-16-11-15-28(36(29)39)20-22-33-38(3,4)35-27(14-12-18-31(35)40-33)13-7-9-25-48(42,43)44;/h5-6,12,14,17-23H,7-11,13,15-16,24-26H2,1-4H3,(H2,42,43,44,45,46,47);1H2
• InChIKey: LQELSNUVOAXWJO-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.40
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide?

The IUPAC name of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide (CID 87355762) is 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide.

What is the SMILES notation for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide?

The canonical SMILES for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide is CC1(C)C(C=CC2=C(Cl)C(=CC=C3Nc4cccc(CCCCS(=O)(=O)O)c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.[OH-].

What is the InChIKey of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide?

The InChIKey is LQELSNUVOAXWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN2O6S2.H2O/c1-37(2)30-17-5-6-19-32(30)41(24-8-10-26-49(45,46)47)34(37)23-21-29-16-11-15-28(36(29)39)20-22-33-38(3,4)35-27(14-12-18-31(35)40-33)13-7-9-25-48(42,43)44;/h5-6,12,14,17-23H,7-11,13,15-16,24-26H2,1-4H3,(H2,42,43,44,45,46,47);1H2.

What are the key properties of 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide?

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide has a molecular weight of 745.40 g/mol, XLogP of 8.21, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1H-indol-4-yl]butane-1-sulfonic acid hydroxide is sourced from PubChem (CID 87355762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).