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

C34H48ClN2O2S+ — CID 19924598

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

N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (PubChem CID 19924598) has the molecular formula C34H48ClN2O2S+ and a molecular weight of 584.29 g/mol. Its IUPAC name is N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• PubChem CID: 19924598
• Molecular Formula: C34H48ClN2O2S+
• Molecular Weight: 584.29 g/mol
• Exact Mass: 583.31
• IUPAC Name: N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(C[n+]3ccsc3)cc2)cc1Cl
• InChI: InChI=1S/C34H48ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-39-34-20-17-30(26-33(34)35)21-22-37(29(2)38)32-18-15-31(16-19-32)27-36-23-25-40-28-36/h15-20,23,25-26,28H,3-14,21-22,24,27H2,1-2H3/q+1
• InChIKey: BIHKSUHNNINGHL-UHFFFAOYSA-N
• XLogP: 9.41
• 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	584.29
LogP ≤ 5	9.41
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-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide?

The IUPAC name of N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide (CID 19924598) is N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide.

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

The canonical SMILES for N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(C[n+]3ccsc3)cc2)cc1Cl.

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

The InChIKey is BIHKSUHNNINGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-39-34-20-17-30(26-33(34)35)21-22-37(29(2)38)32-18-15-31(16-19-32)27-36-23-25-40-28-36/h15-20,23,25-26,28H,3-14,21-22,24,27H2,1-2H3/q+1.

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

N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide has a molecular weight of 584.29 g/mol, XLogP of 9.41, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19924598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).