N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide

C34H49BrN2O2S — CID 19924178

About N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide

N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19924178) has the molecular formula C34H49BrN2O2S and a molecular weight of 629.75 g/mol. Its IUPAC name is N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19924178
• Molecular Formula: C34H49BrN2O2S
• Molecular Weight: 629.75 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cccc(CCN(C(C)=O)c2ccc(C[n+]3ccsc3)cc2)c1.[Br-]
• InChI: InChI=1S/C34H49N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-38-34-17-15-16-31(27-34)22-23-36(30(2)37)33-20-18-32(19-21-33)28-35-24-26-39-29-35;/h15-21,24,26-27,29H,3-14,22-23,25,28H2,1-2H3;1H/q+1;/p-1
• InChIKey: DKCRLIAOLVLEST-UHFFFAOYSA-M
• XLogP: 5.76
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	5.76
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-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The IUPAC name of N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19924178) is N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

What is the SMILES notation for N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The canonical SMILES for N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1cccc(CCN(C(C)=O)c2ccc(C[n+]3ccsc3)cc2)c1.[Br-].

What is the InChIKey of N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

The InChIKey is DKCRLIAOLVLEST-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H49N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-38-34-17-15-16-31(27-34)22-23-36(30(2)37)33-20-18-32(19-21-33)28-35-24-26-39-29-35;/h15-21,24,26-27,29H,3-14,22-23,25,28H2,1-2H3;1H/q+1;/p-1.

What are the key properties of N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide?

N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 629.75 g/mol, XLogP of 5.76, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19924178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).