(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid

C34H39N2O14S4+ — CID 176555543

About (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid

(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid (PubChem CID 176555543) has the molecular formula C34H39N2O14S4+ and a molecular weight of 827.95 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
• PubChem CID: 176555543
• Molecular Formula: C34H39N2O14S4+
• Molecular Weight: 827.95 g/mol
• Exact Mass: 827.13
• IUPAC Name: (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C34H38N2O14S4/c1-33(2)25-18-21(32(37)38)10-12-26(25)35(14-6-16-51(39,40)41)29(33)8-5-9-30-34(3,4)31-24-19-22(53(45,46)47)20-28(54(48,49)50)23(24)11-13-27(31)36(30)15-7-17-52(42,43)44/h5,8-13,18-20H,6-7,14-17H2,1-4H3,(H4-,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: FXVJKARKRJYBTI-UHFFFAOYSA-O
• XLogP: 4.20
• TPSA: 261.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	827.95
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid?

The IUPAC name of (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid (CID 176555543) is (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid?

The canonical SMILES for (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid?

The InChIKey is FXVJKARKRJYBTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N2O14S4/c1-33(2)25-18-21(32(37)38)10-12-26(25)35(14-6-16-51(39,40)41)29(33)8-5-9-30-34(3,4)31-24-19-22(53(45,46)47)20-28(54(48,49)50)23(24)11-13-27(31)36(30)15-7-17-52(42,43)44/h5,8-13,18-20H,6-7,14-17H2,1-4H3,(H4-,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p+1.

What are the key properties of (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid?

(2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid has a molecular weight of 827.95 g/mol, XLogP of 4.20, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-carboxylic acid is sourced from PubChem (CID 176555543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).