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

C36H53N2O2S+ — CID 19924262

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

N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (PubChem CID 19924262) has the molecular formula C36H53N2O2S+ and a molecular weight of 577.90 g/mol. Its IUPAC name is N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• PubChem CID: 19924262
• Molecular Formula: C36H53N2O2S+
• Molecular Weight: 577.90 g/mol
• Exact Mass: 577.38
• IUPAC Name: N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
• SMILES: CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(C[n+]3csc(C)c3)cc2)cccc1C(C)(C)C
• InChI: InChI=1S/C36H52N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-25-40-34-32(36(3,4)5)19-18-20-33(34)37-35(39)31-23-21-30(22-24-31)27-38-26-29(2)41-28-38/h18-24,26,28H,6-17,25,27H2,1-5H3/p+1
• InChIKey: GRJKOLMXBXOFQZ-UHFFFAOYSA-O
• XLogP: 10.02
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.90
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide?

The IUPAC name of N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide (CID 19924262) is N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide.

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

The canonical SMILES for N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(C[n+]3csc(C)c3)cc2)cccc1C(C)(C)C.

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

The InChIKey is GRJKOLMXBXOFQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-25-40-34-32(36(3,4)5)19-18-20-33(34)37-35(39)31-23-21-30(22-24-31)27-38-26-29(2)41-28-38/h18-24,26,28H,6-17,25,27H2,1-5H3/p+1.

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

N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide has a molecular weight of 577.90 g/mol, XLogP of 10.02, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide is sourced from PubChem (CID 19924262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).