2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid

C29H34ClN2O6S2+ — CID 76652552

About 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid

2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid (PubChem CID 76652552) has the molecular formula C29H34ClN2O6S2+ and a molecular weight of 606.19 g/mol. Its IUPAC name is 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
• PubChem CID: 76652552
• Molecular Formula: C29H34ClN2O6S2+
• Molecular Weight: 606.19 g/mol
• Exact Mass: 605.15
• IUPAC Name: 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(Cl)cc3C2(C)C)Nc2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C29H33ClN2O6S2/c1-28(2)22-19-21(40(36,37)38)13-14-24(22)31-26(28)10-6-5-7-11-27-29(3,4)23-18-20(30)12-15-25(23)32(27)16-8-9-17-39(33,34)35/h5-7,10-15,18-19H,8-9,16-17H2,1-4H3,(H2,33,34,35,36,37,38)/p+1
• InChIKey: BNMOIFPBCYYWBT-UHFFFAOYSA-O
• XLogP: 6.03
• TPSA: 123.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.19
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid?

The IUPAC name of 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid (CID 76652552) is 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid?

The canonical SMILES for 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid is CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(Cl)cc3C2(C)C)Nc2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid?

The InChIKey is BNMOIFPBCYYWBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H33ClN2O6S2/c1-28(2)22-19-21(40(36,37)38)13-14-24(22)31-26(28)10-6-5-7-11-27-29(3,4)23-18-20(30)12-15-25(23)32(27)16-8-9-17-39(33,34)35/h5-7,10-15,18-19H,8-9,16-17H2,1-4H3,(H2,33,34,35,36,37,38)/p+1.

What are the key properties of 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid?

2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid has a molecular weight of 606.19 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1H-indole-5-sulfonic acid is sourced from PubChem (CID 76652552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).