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

C34H49N2O2S+ — CID 11764590

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

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide (PubChem CID 11764590) has the molecular formula C34H49N2O2S+ and a molecular weight of 549.85 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
• PubChem CID: 11764590
• Molecular Formula: C34H49N2O2S+
• Molecular Weight: 549.85 g/mol
• Exact Mass: 549.35
• IUPAC Name: N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1
• InChI: InChI=1S/C34H49N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-38-34-22-18-32(19-23-34)27-36(30(3)37)33-20-16-31(17-21-33)26-35-25-29(2)39-28-35/h16-23,25,28H,4-15,24,26-27H2,1-3H3/q+1
• InChIKey: DDJWEZGFEJFJOK-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.85
LogP ≤ 5	9.03
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-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide?

The IUPAC name of N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide (CID 11764590) is N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide.

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

The canonical SMILES for N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CN(C(C)=O)c2ccc(C[n+]3csc(C)c3)cc2)cc1.

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

The InChIKey is DDJWEZGFEJFJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-38-34-22-18-32(19-23-34)27-36(30(3)37)33-20-16-31(17-21-33)26-35-25-29(2)39-28-35/h16-23,25,28H,4-15,24,26-27H2,1-3H3/q+1.

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

N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide has a molecular weight of 549.85 g/mol, XLogP of 9.03, 19 rotatable bonds, 0 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]-N-[(4-tetradecoxyphenyl)methyl]acetamide is sourced from PubChem (CID 11764590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).