4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid

C33H50N6O4S2 — CID 15156968

About 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid

4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid (PubChem CID 15156968) has the molecular formula C33H50N6O4S2 and a molecular weight of 658.94 g/mol. Its IUPAC name is 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid
• PubChem CID: 15156968
• Molecular Formula: C33H50N6O4S2
• Molecular Weight: 658.94 g/mol
• Exact Mass: 658.33
• IUPAC Name: 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc(-n2[nH]nnc2=S)cc1
• InChI: InChI=1S/C33H50N6O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38(2)31-24-23-29(45(41,42)43)26-30(31)34-32(40)27-19-21-28(22-20-27)39-33(44)35-36-37-39/h19-24,26H,3-18,25H2,1-2H3,(H,34,40)(H,35,37,44)(H,41,42,43)
• InChIKey: SSQKQEFYFXJEQZ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.94
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid?

The IUPAC name of 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid (CID 15156968) is 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid is CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc(-n2[nH]nnc2=S)cc1.

What is the InChIKey of 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid?

The InChIKey is SSQKQEFYFXJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-38(2)31-24-23-29(45(41,42)43)26-30(31)34-32(40)27-19-21-28(22-20-27)39-33(44)35-36-37-39/h19-24,26H,3-18,25H2,1-2H3,(H,34,40)(H,35,37,44)(H,41,42,43).

What are the key properties of 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid?

4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid has a molecular weight of 658.94 g/mol, XLogP of 8.52, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(octadecyl)amino]-3-[[4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 15156968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).