2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid

C35H37N5O14S3 — CID 59435230

About 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid

2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid (PubChem CID 59435230) has the molecular formula C35H37N5O14S3 and a molecular weight of 847.90 g/mol. Its IUPAC name is 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid
• PubChem CID: 59435230
• Molecular Formula: C35H37N5O14S3
• Molecular Weight: 847.90 g/mol
• Exact Mass: 847.15
• IUPAC Name: 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)CCCS(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C35H37N5O14S3/c36-25-12-10-23-30(21-7-3-4-8-22(21)35(44)45)24-11-13-26(37)34(57(51,52)53)32(24)54-31(23)33(25)56(49,50)39(18-6-20-55(46,47)48)17-5-1-2-9-27(41)38-16-19-40-28(42)14-15-29(40)43/h3-4,7-8,10-15,37H,1-2,5-6,9,16-20,36H2,(H,38,41)(H,44,45)(H,46,47,48)(H,51,52,53)/b37-26+
• InChIKey: DFWOEQWZQORRCO-AVLPFNLUSA-N
• XLogP: 2.08
• TPSA: 312.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.90
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid?

The IUPAC name of 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid (CID 59435230) is 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)CCCS(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid?

The InChIKey is DFWOEQWZQORRCO-AVLPFNLUSA-N. The full InChI is InChI=1S/C35H37N5O14S3/c36-25-12-10-23-30(21-7-3-4-8-22(21)35(44)45)24-11-13-26(37)34(57(51,52)53)32(24)54-31(23)33(25)56(49,50)39(18-6-20-55(46,47)48)17-5-1-2-9-27(41)38-16-19-40-28(42)14-15-29(40)43/h3-4,7-8,10-15,37H,1-2,5-6,9,16-20,36H2,(H,38,41)(H,44,45)(H,46,47,48)(H,51,52,53)/b37-26+.

What are the key properties of 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid?

2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid has a molecular weight of 847.90 g/mol, XLogP of 2.08, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 59435230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).