3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide

C32H45N2O3S+ — CID 19924226

About 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide

3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide (PubChem CID 19924226) has the molecular formula C32H45N2O3S+ and a molecular weight of 537.79 g/mol. Its IUPAC name is 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide
• PubChem CID: 19924226
• Molecular Formula: C32H45N2O3S+
• Molecular Weight: 537.79 g/mol
• Exact Mass: 537.31
• IUPAC Name: 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1c(OC)cccc1C(=O)Nc1ccccc1C[n+]1ccsc1
• InChI: InChI=1S/C32H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-37-31-28(19-17-21-30(31)36-2)32(35)33-29-20-15-14-18-27(29)25-34-22-24-38-26-34/h14-15,17-22,24,26H,3-13,16,23,25H2,1-2H3/p+1
• InChIKey: OBTKPQQBVBQSPN-UHFFFAOYSA-O
• XLogP: 8.42
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.79
LogP ≤ 5	8.42
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 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide (CID 19924226) is 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide?

The canonical SMILES for 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide is CCCCCCCCCCCCCCOc1c(OC)cccc1C(=O)Nc1ccccc1C[n+]1ccsc1.

What is the InChIKey of 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide?

The InChIKey is OBTKPQQBVBQSPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H44N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-37-31-28(19-17-21-30(31)36-2)32(35)33-29-20-15-14-18-27(29)25-34-22-24-38-26-34/h14-15,17-22,24,26H,3-13,16,23,25H2,1-2H3/p+1.

What are the key properties of 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide?

3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide has a molecular weight of 537.79 g/mol, XLogP of 8.42, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-2-tetradecoxy-N-[2-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 19924226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).