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

C34H47BrN2O3S — CID 19925338

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

N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (PubChem CID 19925338) has the molecular formula C34H47BrN2O3S and a molecular weight of 643.73 g/mol. Its IUPAC name is N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

Molecular Properties

• Compound Name: N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• PubChem CID: 19925338
• Molecular Formula: C34H47BrN2O3S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 642.25
• IUPAC Name: N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3cscc3C)c2)cc1C(C)=O.[Br-]
• InChI: InChI=1S/C34H46N2O3S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-39-33-20-19-31(23-32(33)28(3)37)35-34(38)30-18-16-17-29(22-30)24-36-26-40-25-27(36)2;/h16-20,22-23,25-26H,4-15,21,24H2,1-3H3;1H
• InChIKey: QSECRZVPEZQPFS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	5.93
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-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?

The IUPAC name of N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (CID 19925338) is N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

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

The canonical SMILES for N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is CCCCCCCCCCCCCCOc1ccc(NC(=O)c2cccc(C[n+]3cscc3C)c2)cc1C(C)=O.[Br-].

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

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

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

N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide has a molecular weight of 643.73 g/mol, XLogP of 5.93, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetyl-4-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is sourced from PubChem (CID 19925338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).