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

C34H39N2O20S6+ — CID 175629894

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

(2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid (PubChem CID 175629894) has the molecular formula C34H39N2O20S6+ and a molecular weight of 988.08 g/mol. Its IUPAC name is (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid
• PubChem CID: 175629894
• Molecular Formula: C34H39N2O20S6+
• Molecular Weight: 988.08 g/mol
• Exact Mass: 987.04
• IUPAC Name: (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid
• SMILES: CC1(CS(=O)(=O)O)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)O)ccc3C2(C)CS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C34H38N2O20S6/c1-33(19-59(45,46)47)25-10-8-21(32(37)38)16-27(25)36(13-5-15-58(42,43)44)29(33)6-3-7-30-34(2,20-60(48,49)50)31-24-17-22(61(51,52)53)18-28(62(54,55)56)23(24)9-11-26(31)35(30)12-4-14-57(39,40)41/h3,6-11,16-18H,4-5,12-15,19-20H2,1-2H3,(H6-,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: RTMLVGZWJIWRJF-UHFFFAOYSA-O
• XLogP: 1.94
• TPSA: 369.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.08
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid (CID 175629894) is (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid.

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

The canonical SMILES for (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid is CC1(CS(=O)(=O)O)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3cc(C(=O)O)ccc3C2(C)CS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

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

The InChIKey is RTMLVGZWJIWRJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H38N2O20S6/c1-33(19-59(45,46)47)25-10-8-21(32(37)38)16-27(25)36(13-5-15-58(42,43)44)29(33)6-3-7-30-34(2,20-60(48,49)50)31-24-17-22(61(51,52)53)18-28(62(54,55)56)23(24)9-11-26(31)35(30)12-4-14-57(39,40)41/h3,6-11,16-18H,4-5,12-15,19-20H2,1-2H3,(H6-,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1.

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

(2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid has a molecular weight of 988.08 g/mol, XLogP of 1.94, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-methyl-2-[(E)-3-[1-methyl-6,8-disulfo-1-(sulfomethyl)-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(sulfomethyl)-1-(3-sulfopropyl)indole-6-carboxylic acid is sourced from PubChem (CID 175629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).