[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane

C46H72N3O15S4+ — CID 144584076

About [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane (PubChem CID 144584076) has the molecular formula C46H72N3O15S4+ and a molecular weight of 1035.36 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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane.

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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane
• PubChem CID: 144584076
• Molecular Formula: C46H72N3O15S4+
• Molecular Weight: 1035.36 g/mol
• Exact Mass: 1034.38
• 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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane
• SMILES: CC.CC.CC/[N+](CCCS(=O)(=O)O)=c1/cc2oc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)cc(C(C)(C)C)c-2cc1S(=O)(=O)NCCOC
• InChI: InChI=1S/C42H59N3O15S4.2C2H6/c1-7-44(21-13-25-62(51,52)53)36-29-37-32(28-38(36)63(54,55)43-20-23-59-6)33(41(2,3)4)26-30(60-37)14-11-15-39-42(5,19-12-24-61(48,49)50)34-27-31(64(56,57)58)17-18-35(34)45(39)22-10-8-9-16-40(46)47;2*1-2/h11,14-15,17-18,26-29,43H,7-10,12-13,16,19-25H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58);2*1-2H3/p+1
• InChIKey: BCVBFPBJVZGYSI-UHFFFAOYSA-O
• XLogP: 6.96
• TPSA: 275.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.36
LogP ≤ 5	6.96
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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane?

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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane (CID 144584076) is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane.

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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane?

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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane is CC.CC.CC/[N+](CCCS(=O)(=O)O)=c1/cc2oc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)cc(C(C)(C)C)c-2cc1S(=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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane?

The InChIKey is BCVBFPBJVZGYSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H59N3O15S4.2C2H6/c1-7-44(21-13-25-62(51,52)53)36-29-37-32(28-38(36)63(54,55)43-20-23-59-6)33(41(2,3)4)26-30(60-37)14-11-15-39-42(5,19-12-24-61(48,49)50)34-27-31(64(56,57)58)17-18-35(34)45(39)22-10-8-9-16-40(46)47;2*1-2/h11,14-15,17-18,26-29,43H,7-10,12-13,16,19-25H2,1-6H3,(H3-,46,47,48,49,50,51,52,53,56,57,58);2*1-2H3/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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane?

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane has a molecular weight of 1035.36 g/mol, XLogP of 6.96, 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]-6-(2-methoxyethylsulfamoyl)chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium;ethane is sourced from PubChem (CID 144584076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).