(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate

C42H59N3O15S4 — CID 140696782

About (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate (PubChem CID 140696782) has the molecular formula C42H59N3O15S4 and a molecular weight of 974.21 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate
• PubChem CID: 140696782
• Molecular Formula: C42H59N3O15S4
• Molecular Weight: 974.21 g/mol
• Exact Mass: 973.28
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)O)oc-2c1S(=O)(=O)NCCOC
• InChI: InChI=1S/C42H59N3O15S4/c1-7-44(23-13-27-62(51,52)53)36-20-18-32-33(41(2,3)4)28-30(60-39(32)40(36)63(54,55)43-22-25-59-6)14-11-15-37-42(5,21-12-26-61(48,49)50)34-29-31(64(56,57)58)17-19-35(34)45(37)24-10-8-9-16-38(46)47/h11,14-15,17-20,28-29,43H,7-10,12-13,16,21-27H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58)
• InChIKey: QZLZDUDRDWEQBO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 278.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.21
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate (CID 140696782) is (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)O)oc-2c1S(=O)(=O)NCCOC.

What is the InChIKey of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The InChIKey is QZLZDUDRDWEQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N3O15S4/c1-7-44(23-13-27-62(51,52)53)36-20-18-32-33(41(2,3)4)28-30(60-39(32)40(36)63(54,55)43-22-25-59-6)14-11-15-37-42(5,21-12-26-61(48,49)50)34-29-31(64(56,57)58)17-19-35(34)45(37)24-10-8-9-16-38(46)47/h11,14-15,17-20,28-29,43H,7-10,12-13,16,21-27H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58).

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate has a molecular weight of 974.21 g/mol, XLogP of 4.57, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)azaniumylidene]-8-(2-methoxyethylsulfamoyl)chromen-2-yl]prop-2-enylidene]-1-(5-carboxypentyl)-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).