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

C33H46BrClN2O2S — CID 19923884

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

2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide (PubChem CID 19923884) has the molecular formula C33H46BrClN2O2S and a molecular weight of 650.17 g/mol. Its IUPAC name is 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide.

Molecular Properties

• Compound Name: 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
• PubChem CID: 19923884
• Molecular Formula: C33H46BrClN2O2S
• Molecular Weight: 650.17 g/mol
• Exact Mass: 648.22
• IUPAC Name: 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3ccsc3)cc2)c(Cl)c1.[Br-]
• InChI: InChI=1S/C33H45ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-30-20-21-31(32(34)25-30)33(37)35-29-18-16-28(17-19-29)26-36-22-24-39-27-36;/h16-22,24-25,27H,2-15,23,26H2,1H3;1H
• InChIKey: IFZJHXFIZKQKLJ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	6.85
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-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide?

The IUPAC name of 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide (CID 19923884) is 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide.

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

The canonical SMILES for 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C[n+]3ccsc3)cc2)c(Cl)c1.[Br-].

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

The InChIKey is IFZJHXFIZKQKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-30-20-21-31(32(34)25-30)33(37)35-29-18-16-28(17-19-29)26-36-22-24-39-27-36;/h16-22,24-25,27H,2-15,23,26H2,1H3;1H.

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

2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide has a molecular weight of 650.17 g/mol, XLogP of 6.85, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-hexadecoxy-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide bromide is sourced from PubChem (CID 19923884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).