N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide

C34H49N2O2S+ — CID 19923082

About N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide

N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide (PubChem CID 19923082) has the molecular formula C34H49N2O2S+ and a molecular weight of 549.85 g/mol. Its IUPAC name is N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
• PubChem CID: 19923082
• Molecular Formula: C34H49N2O2S+
• Molecular Weight: 549.85 g/mol
• Exact Mass: 549.35
• IUPAC Name: N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(C[n+]3ccsc3)c2)cc1
• InChI: InChI=1S/C34H49N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-24-38-33-21-19-30(20-22-33)28-36(34(37)4-2)32-18-16-17-31(26-32)27-35-23-25-39-29-35/h16-23,25-26,29H,3-15,24,27-28H2,1-2H3/q+1
• InChIKey: WQKJLOXLSZURMX-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 33.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.85
LogP ≤ 5	9.11
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-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide?

The IUPAC name of N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide (CID 19923082) is N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide.

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

The canonical SMILES for N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)CC)c2cccc(C[n+]3ccsc3)c2)cc1.

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

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

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

N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide has a molecular weight of 549.85 g/mol, XLogP of 9.11, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 19923082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).