(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid

C32H41N2O8S2+ — CID 75535089

About (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid

(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid (PubChem CID 75535089) has the molecular formula C32H41N2O8S2+ and a molecular weight of 645.82 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
• PubChem CID: 75535089
• Molecular Formula: C32H41N2O8S2+
• Molecular Weight: 645.82 g/mol
• Exact Mass: 645.23
• IUPAC Name: (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C32H40N2O8S2/c1-31(2)24-12-5-6-13-26(24)33(18-7-9-20-43(37,38)39)28(31)14-11-15-29-32(3,4)25-22-23(30(35)36)16-17-27(25)34(29)19-8-10-21-44(40,41)42/h5-6,11-17,22H,7-10,18-21H2,1-4H3,(H2-,35,36,37,38,39,40,41,42)/p+1
• InChIKey: KBMWOASHGVJBPV-UHFFFAOYSA-O
• XLogP: 5.33
• 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	5.33
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 (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

The IUPAC name of (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid (CID 75535089) is (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

The canonical SMILES for (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid is CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

The InChIKey is KBMWOASHGVJBPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N2O8S2/c1-31(2)24-12-5-6-13-26(24)33(18-7-9-20-43(37,38)39)28(31)14-11-15-29-32(3,4)25-22-23(30(35)36)16-17-27(25)34(29)19-8-10-21-44(40,41)42/h5-6,11-17,22H,7-10,18-21H2,1-4H3,(H2-,35,36,37,38,39,40,41,42)/p+1.

What are the key properties of (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid?

(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid has a molecular weight of 645.82 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid is sourced from PubChem (CID 75535089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).