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

C32H44BrClN2O2S — CID 19923488

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

3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (PubChem CID 19923488) has the molecular formula C32H44BrClN2O2S and a molecular weight of 636.14 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• PubChem CID: 19923488
• Molecular Formula: C32H44BrClN2O2S
• Molecular Weight: 636.14 g/mol
• Exact Mass: 634.20
• IUPAC Name: 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2C[n+]2cscc2C)cc1Cl.[Br-]
• InChI: InChI=1S/C32H43ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-37-31-20-19-27(22-29(31)33)32(36)34-30-18-15-14-17-28(30)23-35-25-38-24-26(35)2;/h14-15,17-20,22,24-25H,3-13,16,21,23H2,1-2H3;1H
• InChIKey: RTNAGDLAMFPLNU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.14
LogP ≤ 5	6.38
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 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide?

The IUPAC name of 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide (CID 19923488) is 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide.

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

The canonical SMILES for 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccccc2C[n+]2cscc2C)cc1Cl.[Br-].

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

The InChIKey is RTNAGDLAMFPLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-37-31-20-19-27(22-29(31)33)32(36)34-30-18-15-14-17-28(30)23-35-25-38-24-26(35)2;/h14-15,17-20,22,24-25H,3-13,16,21,23H2,1-2H3;1H.

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

3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide has a molecular weight of 636.14 g/mol, XLogP of 6.38, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]-4-tetradecoxybenzamide bromide is sourced from PubChem (CID 19923488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).