[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

C42H60N3O15S4+ — CID 140696783

About [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 140696783) has the molecular formula C42H60N3O15S4+ and a molecular weight of 975.22 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 140696783
• Molecular Formula: C42H60N3O15S4+
• Molecular Weight: 975.22 g/mol
• Exact Mass: 974.29
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• 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)/p+1
• InChIKey: QZLZDUDRDWEQBO-UHFFFAOYSA-O
• XLogP: 4.91
• TPSA: 275.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.22
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 140696783) is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium 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 [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is QZLZDUDRDWEQBO-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 975.22 g/mol, XLogP of 4.91, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-8-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 140696783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).