(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C35H44N2O12S3-2 — CID 90386236

About (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 90386236) has the molecular formula C35H44N2O12S3-2 and a molecular weight of 780.94 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 90386236
• Molecular Formula: C35H44N2O12S3-2
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.21
• IUPAC Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C35H46N2O12S3/c1-5-36-29-16-14-25(51(43,44)45)23-27(29)34(2,18-10-22-50(40,41)42)31(36)11-9-12-32-35(3,19-21-49-4)28-24-26(52(46,47)48)15-17-30(28)37(32)20-8-6-7-13-33(38)39/h9,11-12,14-17,23-24H,5-8,10,13,18-22H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47,48)/p-2
• InChIKey: APDAROODSBDMAZ-UHFFFAOYSA-L
• XLogP: 4.10
• TPSA: 224.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 90386236) is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is APDAROODSBDMAZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H46N2O12S3/c1-5-36-29-16-14-25(51(43,44)45)23-27(29)34(2,18-10-22-50(40,41)42)31(36)11-9-12-32-35(3,19-21-49-4)28-24-26(52(46,47)48)15-17-30(28)37(32)20-8-6-7-13-33(38)39/h9,11-12,14-17,23-24H,5-8,10,13,18-22H2,1-4H3,(H3-,38,39,40,41,42,43,44,45,46,47,48)/p-2.

What are the key properties of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 780.94 g/mol, XLogP of 4.10, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 90386236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).