2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane

C34H40N3O10S2-3 — CID 161073307

About 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane

2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane (PubChem CID 161073307) has the molecular formula C34H40N3O10S2-3 and a molecular weight of 714.84 g/mol. Its IUPAC name is 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane.

Molecular Properties

• Compound Name: 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
• PubChem CID: 161073307
• Molecular Formula: C34H40N3O10S2-3
• Molecular Weight: 714.84 g/mol
• Exact Mass: 714.22
• IUPAC Name: 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane
• SMILES: C.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)N(CCCCCCC)CCCCCC(=O)[O-])c3oc-2c1S(=O)(=O)[O-]
• InChI: InChI=1S/C33H39N3O10S2.CH4/c1-2-3-4-5-10-19-36(20-11-6-7-14-27(37)38)47(41,42)31-25(34)17-15-23-28(21-12-8-9-13-22(21)33(39)40)24-16-18-26(35)32(48(43,44)45)30(24)46-29(23)31;/h8-9,12-13,15-18,35H,2-7,10-11,14,19-20,34H2,1H3,(H,37,38)(H,39,40)(H,43,44,45);1H4/p-3/b35-26+
• InChIKey: OXTIDFROKSQFPE-SYJWNPINSA-K
• XLogP: 3.44
• TPSA: 237.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.84
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane?

The IUPAC name of 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane (CID 161073307) is 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane.

What is the SMILES notation for 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane?

The canonical SMILES for 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane is C.[H]/N=c1\ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)N(CCCCCCC)CCCCCC(=O)[O-])c3oc-2c1S(=O)(=O)[O-].

What is the InChIKey of 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane?

The InChIKey is OXTIDFROKSQFPE-SYJWNPINSA-K. The full InChI is InChI=1S/C33H39N3O10S2.CH4/c1-2-3-4-5-10-19-36(20-11-6-7-14-27(37)38)47(41,42)31-25(34)17-15-23-28(21-12-8-9-13-22(21)33(39)40)24-16-18-26(35)32(48(43,44)45)30(24)46-29(23)31;/h8-9,12-13,15-18,35H,2-7,10-11,14,19-20,34H2,1H3,(H,37,38)(H,39,40)(H,43,44,45);1H4/p-3/b35-26+;.

What are the key properties of 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane?

2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane has a molecular weight of 714.84 g/mol, XLogP of 3.44, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-4-[5-carboxylatopentyl(heptyl)sulfamoyl]-6-imino-5-sulfonatoxanthen-9-yl]benzoate;methane is sourced from PubChem (CID 161073307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).