2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

C34H49N2O3S+ — CID 19924335

About 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide

2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19924335) has the molecular formula C34H49N2O3S+ and a molecular weight of 565.84 g/mol. Its IUPAC name is 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19924335
• Molecular Formula: C34H49N2O3S+
• Molecular Weight: 565.84 g/mol
• Exact Mass: 565.35
• IUPAC Name: 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2cscc2C)ccc1OC
• InChI: InChI=1S/C34H48N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-39-33-23-29(20-21-32(33)38-3)24-34(37)35-31-19-16-15-18-30(31)25-36-27-40-26-28(36)2/h15-16,18-21,23,26-27H,4-14,17,22,24-25H2,1-3H3/p+1
• InChIKey: ZHWODDYIEHOXRX-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-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19924335) is 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccccc2C[n+]2cscc2C)ccc1OC.

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

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

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

2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-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-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19924335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).