6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C32H41N2O8S2+ — CID 123626197

About 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 123626197) has the molecular formula C32H41N2O8S2+ and a molecular weight of 645.82 g/mol. Its IUPAC name is 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 123626197
• Molecular Formula: C32H41N2O8S2+
• Molecular Weight: 645.82 g/mol
• Exact Mass: 645.23
• IUPAC Name: 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C32H40N2O8S2/c1-31(2)24-12-7-8-13-26(24)34(20-11-21-43(37,38)39)28(31)14-10-15-29-32(3,4)25-22-23(44(40,41)42)17-18-27(25)33(29)19-9-5-6-16-30(35)36/h7-8,10,12-15,17-18,22H,5-6,9,11,16,19-21H2,1-4H3,(H2-,35,36,37,38,39,40,41,42)/p+1
• InChIKey: AZUUOYBLRLFQFY-UHFFFAOYSA-O
• XLogP: 5.47
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.82
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 123626197) is 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC1(C)C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is AZUUOYBLRLFQFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N2O8S2/c1-31(2)24-12-7-8-13-26(24)34(20-11-21-43(37,38)39)28(31)14-10-15-29-32(3,4)25-22-23(44(40,41)42)17-18-27(25)33(29)19-9-5-6-16-30(35)36/h7-8,10,12-15,17-18,22H,5-6,9,11,16,19-21H2,1-4H3,(H2-,35,36,37,38,39,40,41,42)/p+1.

What are the key properties of 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 645.82 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 123626197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).