(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

C45H64N2O16S3 — CID 172681356

About (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (PubChem CID 172681356) has the molecular formula C45H64N2O16S3 and a molecular weight of 985.21 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 172681356
• Molecular Formula: C45H64N2O16S3
• Molecular Weight: 985.21 g/mol
• Exact Mass: 984.34
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• SMILES: CCN1/C(=C/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/C45H64N2O16S3/c1-5-46-39-18-16-35(65(53,54)55)33-37(39)45(3,21-23-60-26-27-62-30-31-63-29-28-61-25-24-59-4)41(46)13-8-6-9-14-42-44(2,20-12-32-64(50,51)52)38-34-36(66(56,57)58)17-19-40(38)47(42)22-11-7-10-15-43(48)49/h6,8-9,13-14,16-19,33-34H,5,7,10-12,15,20-32H2,1-4H3,(H3-,48,49,50,51,52,53,54,55,56,57,58)
• InChIKey: ALEQTFAGQJUWDQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 255.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.21
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (CID 172681356) is (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-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-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is CCN1/C(=C/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-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The InChIKey is ALEQTFAGQJUWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N2O16S3/c1-5-46-39-18-16-35(65(53,54)55)33-37(39)45(3,21-23-60-26-27-62-30-31-63-29-28-61-25-24-59-4)41(46)13-8-6-9-14-42-44(2,20-12-32-64(50,51)52)38-34-36(66(56,57)58)17-19-40(38)47(42)22-11-7-10-15-43(48)49/h6,8-9,13-14,16-19,33-34H,5,7,10-12,15,20-32H2,1-4H3,(H3-,48,49,50,51,52,53,54,55,56,57,58).

What are the key properties of (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate has a molecular weight of 985.21 g/mol, XLogP of 5.40, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 172681356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).