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

C37H48N2Na2O14S3 — CID 162307771

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

disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 162307771) has the molecular formula C37H48N2Na2O14S3 and a molecular weight of 886.97 g/mol. Its IUPAC name is disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 162307771
• Molecular Formula: C37H48N2Na2O14S3
• Molecular Weight: 886.97 g/mol
• Exact Mass: 886.21
• IUPAC Name: disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(/C=C/C=C3/N(CCOCCOCCOCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])ccoc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C37H50N2O14S3.2Na/c1-3-38(15-6-26-55(44,45)46)30-9-11-32-29(13-18-53-35(32)27-30)7-4-8-36-37(2,14-5-25-54(41,42)43)33-28-31(56(47,48)49)10-12-34(33)39(36)16-19-50-21-23-52-24-22-51-20-17-40;;/h4,7-13,18,27-28,40H,3,5-6,14-17,19-26H2,1-2H3,(H2-,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2
• InChIKey: SNOAOLNNHDPUHS-UHFFFAOYSA-L
• XLogP: -3.93
• TPSA: 238.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.97
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 162307771) is disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

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

The canonical SMILES for disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(/C=C/C=C3/N(CCOCCOCCOCCO)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])ccoc-2c1.[Na+].[Na+].

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

The InChIKey is SNOAOLNNHDPUHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H50N2O14S3.2Na/c1-3-38(15-6-26-55(44,45)46)30-9-11-32-29(13-18-53-35(32)27-30)7-4-8-36-37(2,14-5-25-54(41,42)43)33-28-31(56(47,48)49)10-12-34(33)39(36)16-19-50-21-23-52-24-22-51-20-17-40;;/h4,7-13,18,27-28,40H,3,5-6,14-17,19-26H2,1-2H3,(H2-,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2.

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

disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 886.97 g/mol, XLogP of -3.93, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(E)-3-[7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 162307771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).