N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide

C40H81NO5 — CID 90989964

About N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide

N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide (PubChem CID 90989964) has the molecular formula C40H81NO5 and a molecular weight of 656.09 g/mol. Its IUPAC name is N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide.

Molecular Properties

• Compound Name: N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide
• PubChem CID: 90989964
• Molecular Formula: C40H81NO5
• Molecular Weight: 656.09 g/mol
• Exact Mass: 655.61
• IUPAC Name: N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide
• SMILES: CCCCCCCCCCCCCCCCOCCCC(C(O)CO)N(CCCOC)C(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C40H81NO5/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-35-46-36-29-31-38(39(43)37-42)41(33-30-34-45-3)40(44)32-27-25-23-21-19-15-13-11-9-7-5-2/h38-39,42-43H,4-37H2,1-3H3
• InChIKey: HJNYOVFZDSMYFR-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.09
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide?

The IUPAC name of N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide (CID 90989964) is N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide.

What is the SMILES notation for N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide?

The canonical SMILES for N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide is CCCCCCCCCCCCCCCCOCCCC(C(O)CO)N(CCCOC)C(=O)CCCCCCCCCCCCC.

What is the InChIKey of N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide?

The InChIKey is HJNYOVFZDSMYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO5/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-35-46-36-29-31-38(39(43)37-42)41(33-30-34-45-3)40(44)32-27-25-23-21-19-15-13-11-9-7-5-2/h38-39,42-43H,4-37H2,1-3H3.

What are the key properties of N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide?

N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide has a molecular weight of 656.09 g/mol, XLogP of 10.55, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-hexadecoxy-1,2-dihydroxyhexan-3-yl)-N-(3-methoxypropyl)tetradecanamide is sourced from PubChem (CID 90989964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).