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

C37H46N2Na2O12S3 — CID 139031417

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

disodium;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 139031417) has the molecular formula C37H46N2Na2O12S3 and a molecular weight of 852.96 g/mol. Its IUPAC name is disodium;2-[3-[4-tert-butyl-7-[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;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 139031417
• Molecular Formula: C37H46N2Na2O12S3
• Molecular Weight: 852.96 g/mol
• Exact Mass: 852.20
• IUPAC Name: disodium;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2
• InChIKey: BHIZAGSEYSMDSQ-UHFFFAOYSA-L
• XLogP: -1.81
• TPSA: 228.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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;2-[3-[4-tert-butyl-7-[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;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 139031417) is disodium;2-[3-[4-tert-butyl-7-[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;2-[3-[4-tert-butyl-7-[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;2-[3-[4-tert-butyl-7-[ethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is CC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)oc-2c1.[Na+].[Na+].

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

The InChIKey is BHIZAGSEYSMDSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H48N2O12S3.2Na/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47;;/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50);;/q;2*+1/p-2.

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

disodium;2-[3-[4-tert-butyl-7-[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 852.96 g/mol, XLogP of -1.81, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[3-[4-tert-butyl-7-[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 139031417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).