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

C34H49N2O4S+ — CID 19923895

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

2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (PubChem CID 19923895) has the molecular formula C34H49N2O4S+ and a molecular weight of 581.84 g/mol. Its IUPAC name is 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• PubChem CID: 19923895
• Molecular Formula: C34H49N2O4S+
• Molecular Weight: 581.84 g/mol
• Exact Mass: 581.34
• IUPAC Name: 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1c(OC)cccc1OCC(=O)Nc1ccccc1C[n+]1ccsc1C
• InChI: InChI=1S/C34H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-39-34-31(38-3)21-18-22-32(34)40-27-33(37)35-30-20-16-15-19-29(30)26-36-23-25-41-28(36)2/h15-16,18-23,25H,4-14,17,24,26-27H2,1-3H3/p+1
• InChIKey: GDCGQCRIOLKBKB-UHFFFAOYSA-O
• XLogP: 8.50
• TPSA: 60.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.84
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide (CID 19923895) is 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1c(OC)cccc1OCC(=O)Nc1ccccc1C[n+]1ccsc1C.

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

The InChIKey is GDCGQCRIOLKBKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H48N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-39-34-31(38-3)21-18-22-32(34)40-27-33(37)35-30-20-16-15-19-29(30)26-36-23-25-41-28(36)2/h15-16,18-23,25H,4-14,17,24,26-27H2,1-3H3/p+1.

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

2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide has a molecular weight of 581.84 g/mol, XLogP of 8.50, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-2-tetradecoxyphenoxy)-N-[2-[(2-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 19923895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).