6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C34H43N2O11S3+ — CID 129303807

About 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 129303807) has the molecular formula C34H43N2O11S3+ and a molecular weight of 751.92 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 129303807
• Molecular Formula: C34H43N2O11S3+
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.20
• IUPAC Name: 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cccc(S(=O)(=O)O)c21
• InChI: InChI=1S/C34H42N2O11S3/c1-33(2)25-23-24(49(42,43)44)18-19-26(25)35(20-10-6-9-17-31(37)38)29(33)15-7-5-8-16-30-34(3,4)32-27(13-11-14-28(32)50(45,46)47)36(30)21-12-22-48(39,40)41/h5,7-8,11,13-16,18-19,23H,6,9-10,12,17,20-22H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p+1
• InChIKey: FSPPVCJSEQSZDW-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 129303807) is 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2cccc(S(=O)(=O)O)c21.

What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is FSPPVCJSEQSZDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H42N2O11S3/c1-33(2)25-23-24(49(42,43)44)18-19-26(25)35(20-10-6-9-17-31(37)38)29(33)15-7-5-8-16-30-34(3,4)32-27(13-11-14-28(32)50(45,46)47)36(30)21-12-22-48(39,40)41/h5,7-8,11,13-16,18-19,23H,6,9-10,12,17,20-22H2,1-4H3,(H3-,37,38,39,40,41,42,43,44,45,46,47)/p+1.

What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 751.92 g/mol, XLogP of 5.27, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-4-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 129303807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).