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

C35H51BrN2O3S — CID 19923300

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

N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (PubChem CID 19923300) has the molecular formula C35H51BrN2O3S and a molecular weight of 659.78 g/mol. Its IUPAC name is N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

Molecular Properties

• Compound Name: N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• PubChem CID: 19923300
• Molecular Formula: C35H51BrN2O3S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 658.28
• IUPAC Name: N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)cc1OC.[Br-]
• InChI: InChI=1S/C35H51N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-40-34-20-19-31(27-35(34)39-3)21-22-37(30(2)38)33-18-16-17-32(26-33)28-36-23-25-41-29-36;/h16-20,23,25-27,29H,4-15,21-22,24,28H2,1-3H3;1H/q+1;/p-1
• InChIKey: XVNMTHNRRADGDJ-UHFFFAOYSA-M
• XLogP: 5.77
• TPSA: 42.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide (CID 19923300) is N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide.

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

The canonical SMILES for N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2cccc(C[n+]3ccsc3)c2)cc1OC.[Br-].

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

The InChIKey is XVNMTHNRRADGDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H51N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-40-34-20-19-31(27-35(34)39-3)21-22-37(30(2)38)33-18-16-17-32(26-33)28-36-23-25-41-29-36;/h16-20,23,25-27,29H,4-15,21-22,24,28H2,1-3H3;1H/q+1;/p-1.

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

N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide has a molecular weight of 659.78 g/mol, XLogP of 5.77, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide is sourced from PubChem (CID 19923300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).