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

C32H44BrClN2O2S — CID 19924745

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

N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (PubChem CID 19924745) has the molecular formula C32H44BrClN2O2S and a molecular weight of 636.14 g/mol. Its IUPAC name is N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

Molecular Properties

• Compound Name: N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• PubChem CID: 19924745
• Molecular Formula: C32H44BrClN2O2S
• Molecular Weight: 636.14 g/mol
• Exact Mass: 634.20
• IUPAC Name: N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(C[n+]2csc(C)c2)c1.[Br-]
• InChI: InChI=1S/C32H43ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-29(33)19-16-20-30(31)34-32(36)28-18-15-17-27(22-28)24-35-23-26(2)38-25-35;/h15-20,22-23,25H,3-14,21,24H2,1-2H3;1H
• InChIKey: TWNGISWSEZGWES-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 N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide?

The IUPAC name of N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide (CID 19924745) is N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide.

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

The canonical SMILES for N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(C[n+]2csc(C)c2)c1.[Br-].

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

The InChIKey is TWNGISWSEZGWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-37-31-29(33)19-16-20-30(31)34-32(36)28-18-15-17-27(22-28)24-35-23-26(2)38-25-35;/h15-20,22-23,25H,3-14,21,24H2,1-2H3;1H.

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

N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide 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 N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide is sourced from PubChem (CID 19924745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).