N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide

C34H47N2O3S+ — CID 19923734

About N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide

N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (PubChem CID 19923734) has the molecular formula C34H47N2O3S+ and a molecular weight of 563.83 g/mol. Its IUPAC name is N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• PubChem CID: 19923734
• Molecular Formula: C34H47N2O3S+
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.33
• IUPAC Name: N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(C[n+]3csc(C)c3)cc2)cccc1C(C)=O
• InChI: InChI=1S/C34H46N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-33-31(28(3)37)17-16-18-32(33)35-34(38)30-21-19-29(20-22-30)25-36-24-27(2)40-26-36/h16-22,24,26H,4-15,23,25H2,1-3H3/p+1
• InChIKey: KZDADSVZBAHDAZ-UHFFFAOYSA-O
• XLogP: 8.93
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
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-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The IUPAC name of N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (CID 19923734) is N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

What is the SMILES notation for N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The canonical SMILES for N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(C[n+]3csc(C)c3)cc2)cccc1C(C)=O.

What is the InChIKey of N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The InChIKey is KZDADSVZBAHDAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-39-33-31(28(3)37)17-16-18-32(33)35-34(38)30-21-19-29(20-22-30)25-36-24-27(2)40-26-36/h16-22,24,26H,4-15,23,25H2,1-3H3/p+1.

What are the key properties of N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide has a molecular weight of 563.83 g/mol, XLogP of 8.93, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19923734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).