disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C46H64N2Na2O17S3 — CID 162313839

About disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 162313839) has the molecular formula C46H64N2Na2O17S3 and a molecular weight of 1059.20 g/mol. Its IUPAC name is disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 162313839
• Molecular Formula: C46H64N2Na2O17S3
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.32
• IUPAC Name: disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C46H66N2O17S3.2Na/c1-45(2,3)39-33-36(10-6-11-43-46(4,17-7-12-44(49)50)40-34-37(68(57,58)59)14-16-41(40)48(43)19-9-31-67(54,55)56)65-42-32-35(13-15-38(39)42)47(18-8-30-66(51,52)53)20-21-61-24-25-63-28-29-64-27-26-62-23-22-60-5;;/h6,10-11,13-16,32-34H,7-9,12,17-31H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,57,58,59);;/q;2*+1/p-2
• InChIKey: RGJBBUFGGXOZHY-UHFFFAOYSA-L
• XLogP: -2.12
• TPSA: 274.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.20
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 162313839) is disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1.[Na+].[Na+].

What is the InChIKey of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is RGJBBUFGGXOZHY-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H66N2O17S3.2Na/c1-45(2,3)39-33-36(10-6-11-43-46(4,17-7-12-44(49)50)40-34-37(68(57,58)59)14-16-41(40)48(43)19-9-31-67(54,55)56)65-42-32-35(13-15-38(39)42)47(18-8-30-66(51,52)53)20-21-61-24-25-63-28-29-64-27-26-62-23-22-60-5;;/h6,10-11,13-16,32-34H,7-9,12,17-31H2,1-5H3,(H3-,49,50,51,52,53,54,55,56,57,58,59);;/q;2*+1/p-2.

What are the key properties of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1059.20 g/mol, XLogP of -2.12, 30 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 162313839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).