(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

C43H61N2O16S3- — CID 90386301

About (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (PubChem CID 90386301) has the molecular formula C43H61N2O16S3- and a molecular weight of 958.16 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 90386301
• Molecular Formula: C43H61N2O16S3-
• Molecular Weight: 958.16 g/mol
• Exact Mass: 957.32
• IUPAC Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)O)C(C)(CCOCCOCCOCCOCCOC)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C43H62N2O16S3/c1-5-44-37-16-14-33(63(51,52)53)31-35(37)43(3,19-21-58-24-25-60-28-29-61-27-26-59-23-22-57-4)39(44)11-9-12-40-42(2,18-10-30-62(48,49)50)36-32-34(64(54,55)56)15-17-38(36)45(40)20-8-6-7-13-41(46)47/h9,11-12,14-17,31-32H,5-8,10,13,18-30H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-1
• InChIKey: XIBXOQZZWPICRH-UHFFFAOYSA-M
• XLogP: 4.50
• TPSA: 258.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.16
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (CID 90386301) is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)O)C(C)(CCOCCOCCOCCOCCOC)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The InChIKey is XIBXOQZZWPICRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H62N2O16S3/c1-5-44-37-16-14-33(63(51,52)53)31-35(37)43(3,19-21-58-24-25-60-28-29-61-27-26-59-23-22-57-4)39(44)11-9-12-40-42(2,18-10-30-62(48,49)50)36-32-34(64(54,55)56)15-17-38(36)45(40)20-8-6-7-13-41(46)47/h9,11-12,14-17,31-32H,5-8,10,13,18-30H2,1-4H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p-1.

What are the key properties of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate has a molecular weight of 958.16 g/mol, XLogP of 4.50, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 90386301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).