N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide

C39H59N2O3S+ — CID 19014784

About N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide (PubChem CID 19014784) has the molecular formula C39H59N2O3S+ and a molecular weight of 635.98 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide
• PubChem CID: 19014784
• Molecular Formula: C39H59N2O3S+
• Molecular Weight: 635.98 g/mol
• Exact Mass: 635.42
• IUPAC Name: N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C39H59N2O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-29-44-38-24-21-35(30-37(38)39(3,4)5)32-41(31-34-25-27-40(6)28-26-34)45(42,43)36-22-19-33(2)20-23-36/h19-28,30H,7-18,29,31-32H2,1-6H3/q+1
• InChIKey: CJOPZXAKQBBTRJ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 50.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.98
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide?

The IUPAC name of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide (CID 19014784) is N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide?

The canonical SMILES for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide is CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1C(C)(C)C.

What is the InChIKey of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide?

The InChIKey is CJOPZXAKQBBTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N2O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-29-44-38-24-21-35(30-37(38)39(3,4)5)32-41(31-34-25-27-40(6)28-26-34)45(42,43)36-22-19-33(2)20-23-36/h19-28,30H,7-18,29,31-32H2,1-6H3/q+1.

What are the key properties of N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide?

N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide has a molecular weight of 635.98 g/mol, XLogP of 9.59, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-4-methyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 19014784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).