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

C32H44ClN2O2S+ — CID 19924377

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

2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide (PubChem CID 19924377) has the molecular formula C32H44ClN2O2S+ and a molecular weight of 556.24 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
• PubChem CID: 19924377
• Molecular Formula: C32H44ClN2O2S+
• Molecular Weight: 556.24 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3cscc3C)cc2)c(Cl)c1
• InChI: InChI=1S/C32H43ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-29-19-20-30(31(33)22-29)32(36)34-28-17-15-27(16-18-28)23-35-25-38-24-26(35)2/h15-20,22,24-25H,3-14,21,23H2,1-2H3/p+1
• InChIKey: CXYLCBVNTZAEAA-UHFFFAOYSA-O
• XLogP: 9.38
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.24
LogP ≤ 5	9.38
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 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide?

The IUPAC name of 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide (CID 19924377) is 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3cscc3C)cc2)c(Cl)c1.

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

The InChIKey is CXYLCBVNTZAEAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-29-19-20-30(31(33)22-29)32(36)34-28-17-15-27(16-18-28)23-35-25-38-24-26(35)2/h15-20,22,24-25H,3-14,21,23H2,1-2H3/p+1.

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

2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide has a molecular weight of 556.24 g/mol, XLogP of 9.38, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide is sourced from PubChem (CID 19924377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).