2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide

C38H55N2O2+ — CID 19923672

About 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide

2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (PubChem CID 19923672) has the molecular formula C38H55N2O2+ and a molecular weight of 571.87 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
• PubChem CID: 19923672
• Molecular Formula: C38H55N2O2+
• Molecular Weight: 571.87 g/mol
• Exact Mass: 571.43
• IUPAC Name: 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2ccccc2)cc1C(C)(C)C
• InChI: InChI=1S/C38H54N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-21-28-42-36-25-24-32(29-34(36)38(2,3)4)30-37(41)39-35-23-18-17-22-33(35)31-40-26-19-16-20-27-40/h16-20,22-27,29H,5-15,21,28,30-31H2,1-4H3/p+1
• InChIKey: IAQFZWRJDNPNLE-UHFFFAOYSA-O
• XLogP: 9.58
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.87
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide (CID 19923672) is 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2C[n+]2ccccc2)cc1C(C)(C)C.

What is the InChIKey of 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?

The InChIKey is IAQFZWRJDNPNLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H54N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-21-28-42-36-25-24-32(29-34(36)38(2,3)4)30-37(41)39-35-23-18-17-22-33(35)31-40-26-19-16-20-27-40/h16-20,22-27,29H,5-15,21,28,30-31H2,1-4H3/p+1.

What are the key properties of 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide?

2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide has a molecular weight of 571.87 g/mol, XLogP of 9.58, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 19923672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).