2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

C34H49N2O3S+ — CID 19925426

About 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19925426) has the molecular formula C34H49N2O3S+ and a molecular weight of 565.84 g/mol. Its IUPAC name is 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19925426
• Molecular Formula: C34H49N2O3S+
• Molecular Weight: 565.84 g/mol
• Exact Mass: 565.35
• IUPAC Name: 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)cccc1OC
• InChI: InChI=1S/C34H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-34-29(20-18-22-32(34)38-3)24-33(37)35-31-21-16-15-19-30(31)26-36-25-28(2)40-27-36/h15-16,18-22,25,27H,4-14,17,23-24,26H2,1-3H3/p+1
• InChIKey: JBULYGVFQXNXRF-UHFFFAOYSA-O
• XLogP: 8.66
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.84
LogP ≤ 5	8.66
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-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19925426) is 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1c(CC(=O)Nc2ccccc2C[n+]2csc(C)c2)cccc1OC.

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

The InChIKey is JBULYGVFQXNXRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-23-39-34-29(20-18-22-32(34)38-3)24-33(37)35-31-21-16-15-19-30(31)26-36-25-28(2)40-27-36/h15-16,18-22,25,27H,4-14,17,23-24,26H2,1-3H3/p+1.

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

2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 565.84 g/mol, XLogP of 8.66, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19925426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).