disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C35H45N2Na2O10S2+3 — CID 162337430

About disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 162337430) has the molecular formula C35H45N2Na2O10S2+3 and a molecular weight of 763.86 g/mol. Its IUPAC name is disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 162337430
• Molecular Formula: C35H45N2Na2O10S2+3
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.23
• IUPAC Name: disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)ccoc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C35H44N2O10S2.2Na/c1-4-36(19-9-23-48(40,41)42)27-13-15-29-26(17-21-47-32(29)24-27)10-8-11-33-35(2,18-22-46-3)30-25-28(49(43,44)45)14-16-31(30)37(33)20-7-5-6-12-34(38)39;;/h8,10-11,13-17,21,24-25H,4-7,9,12,18-20,22-23H2,1-3H3,(H2-,38,39,40,41,42,43,44,45);;/q;2*+1/p+1
• InChIKey: FKYHDEOMMCUVFO-UHFFFAOYSA-O
• XLogP: -0.93
• TPSA: 174.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 162337430) is disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)ccoc-2c1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is FKYHDEOMMCUVFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44N2O10S2.2Na/c1-4-36(19-9-23-48(40,41)42)27-13-15-29-26(17-21-47-32(29)24-27)10-8-11-33-35(2,18-22-46-3)30-25-28(49(43,44)45)14-16-31(30)37(33)20-7-5-6-12-34(38)39;;/h8,10-11,13-17,21,24-25H,4-7,9,12,18-20,22-23H2,1-3H3,(H2-,38,39,40,41,42,43,44,45);;/q;2*+1/p+1.

What are the key properties of disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 763.86 g/mol, XLogP of -0.93, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[(E,3E)-3-[1-(5-carboxypentyl)-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 162337430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).