N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide

C32H45N2O2S+ — CID 19924980

About N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (PubChem CID 19924980) has the molecular formula C32H45N2O2S+ and a molecular weight of 521.79 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
• PubChem CID: 19924980
• Molecular Formula: C32H45N2O2S+
• Molecular Weight: 521.79 g/mol
• Exact Mass: 521.32
• IUPAC Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide
• SMILES: CCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C[n+]2csc(C)c2)cc1
• InChI: InChI=1S/C32H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-36-31-18-15-14-17-30(31)32(35)33-29-21-19-28(20-22-29)25-34-24-27(2)37-26-34/h14-15,17-22,24,26H,3-13,16,23,25H2,1-2H3/p+1
• InChIKey: MCTOFBXCLBCBGQ-UHFFFAOYSA-O
• XLogP: 8.72
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.79
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
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-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The IUPAC name of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide (CID 19924980) is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide.

What is the SMILES notation for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The canonical SMILES for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C[n+]2csc(C)c2)cc1.

What is the InChIKey of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

The InChIKey is MCTOFBXCLBCBGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-36-31-18-15-14-17-30(31)32(35)33-29-21-19-28(20-22-29)25-34-24-27(2)37-26-34/h14-15,17-22,24,26H,3-13,16,23,25H2,1-2H3/p+1.

What are the key properties of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide?

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide has a molecular weight of 521.79 g/mol, XLogP of 8.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-2-tetradecoxybenzamide is sourced from PubChem (CID 19924980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).