6-[2-[3-[3,3-dimethyl-7-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C32H41N2O11S3+ — CID 123423307

About 6-[2-[3-[3,3-dimethyl-7-sulfo-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-7-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 123423307) has the molecular formula C32H41N2O11S3+ and a molecular weight of 725.88 g/mol. Its IUPAC name is 6-[2-[3-[3,3-dimethyl-7-sulfo-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-7-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 123423307
• Molecular Formula: C32H41N2O11S3+
• Molecular Weight: 725.88 g/mol
• Exact Mass: 725.19
• IUPAC Name: 6-[2-[3-[3,3-dimethyl-7-sulfo-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)c3c(cccc3S(=O)(=O)O)C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C32H40N2O11S3/c1-31(2)23-11-8-12-26(48(43,44)45)30(23)34(19-10-20-46(37,38)39)28(31)14-9-13-27-32(3,4)24-21-22(47(40,41)42)16-17-25(24)33(27)18-7-5-6-15-29(35)36/h8-9,11-14,16-17,21H,5-7,10,15,18-20H2,1-4H3,(H3-,35,36,37,38,39,40,41,42,43,44,45)/p+1
• InChIKey: KLTUYESPWJZRIZ-UHFFFAOYSA-O
• XLogP: 4.72
• TPSA: 206.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.88
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-7-sulfo-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-7-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 123423307) is 6-[2-[3-[3,3-dimethyl-7-sulfo-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-7-sulfo-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-7-sulfo-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)c3c(cccc3S(=O)(=O)O)C2(C)C)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[3-[3,3-dimethyl-7-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?

The InChIKey is KLTUYESPWJZRIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N2O11S3/c1-31(2)23-11-8-12-26(48(43,44)45)30(23)34(19-10-20-46(37,38)39)28(31)14-9-13-27-32(3,4)24-21-22(47(40,41)42)16-17-25(24)33(27)18-7-5-6-15-29(35)36/h8-9,11-14,16-17,21H,5-7,10,15,18-20H2,1-4H3,(H3-,35,36,37,38,39,40,41,42,43,44,45)/p+1.

What are the key properties of 6-[2-[3-[3,3-dimethyl-7-sulfo-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-7-sulfo-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 725.88 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3,3-dimethyl-7-sulfo-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 123423307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).