2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid

C39H46ClN2O10S2+ — CID 102528077

About 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid

2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid (PubChem CID 102528077) has the molecular formula C39H46ClN2O10S2+ and a molecular weight of 802.39 g/mol. Its IUPAC name is 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
• PubChem CID: 102528077
• Molecular Formula: C39H46ClN2O10S2+
• Molecular Weight: 802.39 g/mol
• Exact Mass: 801.23
• IUPAC Name: 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
• SMILES: CC1(C)C(=CC=C2CCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(C(=O)O)cc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C39H45ClN2O10S2/c1-38(2)29-23-27(36(43)44)11-15-31(29)41(19-5-7-21-53(47,48)49)33(38)17-13-25-9-10-26(35(25)40)14-18-34-39(3,4)30-24-28(37(45)46)12-16-32(30)42(34)20-6-8-22-54(50,51)52/h11-18,23-24H,5-10,19-22H2,1-4H3,(H3-,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: WULJULBBNUWCDA-UHFFFAOYSA-O
• XLogP: 7.25
• TPSA: 189.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.39
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

The IUPAC name of 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid (CID 102528077) is 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid.

What is the SMILES notation for 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

The canonical SMILES for 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid is CC1(C)C(=CC=C2CCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(C(=O)O)cc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

The InChIKey is WULJULBBNUWCDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H45ClN2O10S2/c1-38(2)29-23-27(36(43)44)11-15-31(29)41(19-5-7-21-53(47,48)49)33(38)17-13-25-9-10-26(35(25)40)14-18-34-39(3,4)30-24-28(37(45)46)12-16-32(30)42(34)20-6-8-22-54(50,51)52/h11-18,23-24H,5-10,19-22H2,1-4H3,(H3-,43,44,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid has a molecular weight of 802.39 g/mol, XLogP of 7.25, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[5-carboxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid is sourced from PubChem (CID 102528077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).