2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide

C31H42BrClN2O2S — CID 19923862

About 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide

2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide (PubChem CID 19923862) has the molecular formula C31H42BrClN2O2S and a molecular weight of 622.11 g/mol. Its IUPAC name is 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide.

Molecular Properties

• Compound Name: 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
• PubChem CID: 19923862
• Molecular Formula: C31H42BrClN2O2S
• Molecular Weight: 622.11 g/mol
• Exact Mass: 620.18
• IUPAC Name: 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
• SMILES: CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3ccsc3)cc2)c(Cl)c1.[Br-]
• InChI: InChI=1S/C31H41ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-28-18-19-29(30(32)23-28)31(35)33-27-16-14-26(15-17-27)24-34-20-22-37-25-34;/h14-20,22-23,25H,2-13,21,24H2,1H3;1H
• InChIKey: NSWGSYBWNGOFAH-UHFFFAOYSA-N
• XLogP: 6.07
• 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	622.11
LogP ≤ 5	6.07
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 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?

The IUPAC name of 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide (CID 19923862) is 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide.

What is the SMILES notation for 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?

The canonical SMILES for 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide is CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3ccsc3)cc2)c(Cl)c1.[Br-].

What is the InChIKey of 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?

The InChIKey is NSWGSYBWNGOFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-28-18-19-29(30(32)23-28)31(35)33-27-16-14-26(15-17-27)24-34-20-22-37-25-34;/h14-20,22-23,25H,2-13,21,24H2,1H3;1H.

What are the key properties of 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?

2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide has a molecular weight of 622.11 g/mol, XLogP of 6.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-tetradecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide is sourced from PubChem (CID 19923862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).