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

C42H60N3O12S3+ — CID 123920573

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

[4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (PubChem CID 123920573) has the molecular formula C42H60N3O12S3+ and a molecular weight of 895.15 g/mol. Its IUPAC name is [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• PubChem CID: 123920573
• Molecular Formula: C42H60N3O12S3+
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.33
• IUPAC Name: [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCCCC(=O)O)c4cccc(S(=O)(=O)NCCOC)c4C3(C)CCCS(=O)(=O)O)oc-2c1
• InChI: InChI=1S/C42H59N3O12S3/c1-7-44(24-14-28-59(51,52)53)31-20-21-33-34(41(2,3)4)30-32(57-36(33)29-31)15-11-18-38-42(5,22-13-27-58(48,49)50)40-35(45(38)25-10-8-9-19-39(46)47)16-12-17-37(40)60(54,55)43-23-26-56-6/h11-12,15-18,20-21,29-30,43H,7-10,13-14,19,22-28H2,1-6H3,(H2-,46,47,48,49,50,51,52,53)/p+1
• InChIKey: AJXHWXRFAOTWBS-UHFFFAOYSA-O
• XLogP: 5.66
• TPSA: 220.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium (CID 123920573) is [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium.

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

The canonical SMILES for [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCCCC(=O)O)c4cccc(S(=O)(=O)NCCOC)c4C3(C)CCCS(=O)(=O)O)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium?

The InChIKey is AJXHWXRFAOTWBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H59N3O12S3/c1-7-44(24-14-28-59(51,52)53)31-20-21-33-34(41(2,3)4)30-32(57-36(33)29-31)15-11-18-38-42(5,22-13-27-58(48,49)50)40-35(45(38)25-10-8-9-19-39(46)47)16-12-17-37(40)60(54,55)43-23-26-56-6/h11-12,15-18,20-21,29-30,43H,7-10,13-14,19,22-28H2,1-6H3,(H2-,46,47,48,49,50,51,52,53)/p+1.

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

[4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium has a molecular weight of 895.15 g/mol, XLogP of 5.66, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-4-(2-methoxyethylsulfamoyl)-3-methyl-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 123920573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).