N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide

C32H45BrN2O2S — CID 10100134

About N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (PubChem CID 10100134) has the molecular formula C32H45BrN2O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• PubChem CID: 10100134
• Molecular Formula: C32H45BrN2O2S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-]
• InChI: InChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-29(19-21-31)32(35)33-30-17-15-16-28(23-30)25-34-24-27(2)37-26-34;/h15-21,23-24,26H,3-14,22,25H2,1-2H3;1H
• InChIKey: SFKZSEQLYWHEOD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The IUPAC name of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (CID 10100134) is N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

What is the SMILES notation for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The canonical SMILES for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1.[Br-].

What is the InChIKey of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The InChIKey is SFKZSEQLYWHEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-29(19-21-31)32(35)33-30-17-15-16-28(23-30)25-34-24-27(2)37-26-34;/h15-21,23-24,26H,3-14,22,25H2,1-2H3;1H.

What are the key properties of N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide has a molecular weight of 601.70 g/mol, XLogP of 5.73, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is sourced from PubChem (CID 10100134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).