trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate

C38H50N2Na3O13S3+3 — CID 169424194

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

trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate (PubChem CID 169424194) has the molecular formula C38H50N2Na3O13S3+3 and a molecular weight of 907.99 g/mol. Its IUPAC name is trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
• PubChem CID: 169424194
• Molecular Formula: C38H50N2Na3O13S3+3
• Molecular Weight: 907.99 g/mol
• Exact Mass: 907.22
• IUPAC Name: trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
• SMILES: COCC[N+]1=C(/C=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.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H50N2O13S3.3Na/c1-37(19-11-25-54(43,44)45)30-26-28(55(46,47)48)16-18-33(30)40(22-24-53-4)34(37)12-7-5-8-13-35-38(2,20-23-52-3)31-27-29(56(49,50)51)15-17-32(31)39(35)21-10-6-9-14-36(41)42;;;/h5,7-8,12-13,15-18,26-27H,6,9-11,14,19-25H2,1-4H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;;/q;3*+1
• InChIKey: XBNJSZAPVZTPQP-UHFFFAOYSA-N
• XLogP: -4.02
• TPSA: 227.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.99
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate?

The IUPAC name of trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate (CID 169424194) is trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate.

What is the SMILES notation for trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate?

The canonical SMILES for trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate is COCC[N+]1=C(/C=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.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate?

The InChIKey is XBNJSZAPVZTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O13S3.3Na/c1-37(19-11-25-54(43,44)45)30-26-28(55(46,47)48)16-18-33(30)40(22-24-53-4)34(37)12-7-5-8-13-35-38(2,20-23-52-3)31-27-29(56(49,50)51)15-17-32(31)39(35)21-10-6-9-14-36(41)42;;;/h5,7-8,12-13,15-18,26-27H,6,9-11,14,19-25H2,1-4H3,(H3-,41,42,43,44,45,46,47,48,49,50,51);;;/q;3*+1.

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

trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate has a molecular weight of 907.99 g/mol, XLogP of -4.02, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate is sourced from PubChem (CID 169424194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).