2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

C33H45N2O3S+ — CID 19923889

About 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19923889) has the molecular formula C33H45N2O3S+ and a molecular weight of 549.80 g/mol. Its IUPAC name is 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19923889
• Molecular Formula: C33H45N2O3S+
• Molecular Weight: 549.80 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)=O
• InChI: InChI=1S/C33H44N2O3S/c1-4-5-6-7-8-9-10-11-12-13-19-38-32-18-17-28(21-31(32)27(3)36)22-33(37)34-30-16-14-15-29(20-30)24-35-23-26(2)39-25-35/h14-18,20-21,23,25H,4-13,19,22,24H2,1-3H3/p+1
• InChIKey: IUWRURSYNUUDHC-UHFFFAOYSA-O
• XLogP: 8.08
• TPSA: 59.28 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	549.80
LogP ≤ 5	8.08
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-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19923889) is 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCOc1ccc(CC(=O)Nc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)=O.

What is the InChIKey of 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The InChIKey is IUWRURSYNUUDHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H44N2O3S/c1-4-5-6-7-8-9-10-11-12-13-19-38-32-18-17-28(21-31(32)27(3)36)22-33(37)34-30-16-14-15-29(20-30)24-35-23-26(2)39-25-35/h14-18,20-21,23,25H,4-13,19,22,24H2,1-3H3/p+1.

What are the key properties of 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 549.80 g/mol, XLogP of 8.08, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-4-dodecoxyphenyl)-N-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19923889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).