N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide

C32H45BrN2O2S — CID 19925258

About N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide

N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide (PubChem CID 19925258) has the molecular formula C32H45BrN2O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide
• PubChem CID: 19925258
• Molecular Formula: C32H45BrN2O2S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 600.24
• IUPAC Name: N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1cccc(C(=O)Nc2ccccc2C[n+]2cscc2C)c1.[Br-]
• InChI: InChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-36-30-20-17-19-28(23-30)32(35)33-31-21-15-14-18-29(31)24-34-26-37-25-27(34)2;/h14-15,17-21,23,25-26H,3-13,16,22,24H2,1-2H3;1H
• InChIKey: RURANVUHRJYVIZ-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-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

The IUPAC name of N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide (CID 19925258) is N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide.

What is the SMILES notation for N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

The canonical SMILES for N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide is CCCCCCCCCCCCCCOc1cccc(C(=O)Nc2ccccc2C[n+]2cscc2C)c1.[Br-].

What is the InChIKey of N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

The InChIKey is RURANVUHRJYVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-36-30-20-17-19-28(23-30)32(35)33-31-21-15-14-18-29(31)24-34-26-37-25-27(34)2;/h14-15,17-21,23,25-26H,3-13,16,22,24H2,1-2H3;1H.

What are the key properties of N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide?

N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-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-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-3-tetradecoxybenzamide bromide is sourced from PubChem (CID 19925258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).