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

C31H42BrClN2O3S — CID 19924430

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

2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (PubChem CID 19924430) has the molecular formula C31H42BrClN2O3S and a molecular weight of 638.11 g/mol. Its IUPAC name is 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• PubChem CID: 19924430
• Molecular Formula: C31H42BrClN2O3S
• Molecular Weight: 638.11 g/mol
• Exact Mass: 636.18
• IUPAC Name: 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide
• SMILES: CCCCCCCCCCCCOc1cc(OCC(=O)Nc2ccc(C[n+]3cscc3C)cc2)ccc1Cl.[Br-]
• InChI: InChI=1S/C31H41ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-36-30-20-28(17-18-29(30)32)37-22-31(35)33-27-15-13-26(14-16-27)21-34-24-38-23-25(34)2;/h13-18,20,23-24H,3-12,19,21-22H2,1-2H3;1H
• InChIKey: LSRBSABRPDLWRB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.11
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide?

The IUPAC name of 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide (CID 19924430) is 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide.

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

The canonical SMILES for 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is CCCCCCCCCCCCOc1cc(OCC(=O)Nc2ccc(C[n+]3cscc3C)cc2)ccc1Cl.[Br-].

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

The InChIKey is LSRBSABRPDLWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-36-30-20-28(17-18-29(30)32)37-22-31(35)33-27-15-13-26(14-16-27)21-34-24-38-23-25(34)2;/h13-18,20,23-24H,3-12,19,21-22H2,1-2H3;1H.

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

2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide has a molecular weight of 638.11 g/mol, XLogP of 5.37, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-dodecoxyphenoxy)-N-[4-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide bromide is sourced from PubChem (CID 19924430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).