N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide

C33H47N2O3S+ — CID 19924256

About N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide

N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (PubChem CID 19924256) has the molecular formula C33H47N2O3S+ and a molecular weight of 551.82 g/mol. Its IUPAC name is N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• PubChem CID: 19924256
• Molecular Formula: C33H47N2O3S+
• Molecular Weight: 551.82 g/mol
• Exact Mass: 551.33
• IUPAC Name: N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)c1cccc(C[n+]2csc(C)c2)c1
• InChI: InChI=1S/C33H46N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-38-32-23-30(37-3)19-20-31(32)34-33(36)29-18-16-17-28(22-29)25-35-24-27(2)39-26-35/h16-20,22-24,26H,4-15,21,25H2,1-3H3/p+1
• InChIKey: HEZOBBBXIKRVQC-UHFFFAOYSA-O
• XLogP: 8.73
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.82
LogP ≤ 5	8.73
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 N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The IUPAC name of N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (CID 19924256) is N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

What is the SMILES notation for N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The canonical SMILES for N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1cc(OC)ccc1NC(=O)c1cccc(C[n+]2csc(C)c2)c1.

What is the InChIKey of N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The InChIKey is HEZOBBBXIKRVQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H46N2O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-38-32-23-30(37-3)19-20-31(32)34-33(36)29-18-16-17-28(22-29)25-35-24-27(2)39-26-35/h16-20,22-24,26H,4-15,21,25H2,1-3H3/p+1.

What are the key properties of N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide has a molecular weight of 551.82 g/mol, XLogP of 8.73, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19924256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).