N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine

C₄₃H₈₉NO₂ — CID 123325195

About N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine

N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine (PubChem CID 123325195) has the molecular formula C₄₃H₈₉NO₂ and a molecular weight of 652.19 g/mol. Its IUPAC name is N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine.

Molecular Properties

• Compound Name: N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine
• PubChem CID: 123325195
• Molecular Formula: C₄₃H₈₉NO₂
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.69
• IUPAC Name: N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC
• InChI: InChI=1S/C43H89NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-34-41(35-32-30-28-26-24-22-20-18-16-14-12-10-2)40-44(7)38-33-36-43(5,6)46-39-37-42(3,4)45-8/h41H,9-40H2,1-8H3
• InChIKey: USAKZTVYWUSCSV-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine?

The IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine (CID 123325195) is N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine.

What is the SMILES notation for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine?

The canonical SMILES for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC.

What is the InChIKey of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine?

The InChIKey is USAKZTVYWUSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H89NO2/c1-9-11-13-15-17-19-21-23-25-27-29-31-34-41(35-32-30-28-26-24-22-20-18-16-14-12-10-2)40-44(7)38-33-36-43(5,6)46-39-37-42(3,4)45-8/h41H,9-40H2,1-8H3.

What are the key properties of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine?

N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine has a molecular weight of 652.19 g/mol, XLogP of 14.11, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine is sourced from PubChem (CID 123325195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123325195 — identifiers, structure, computed properties (public domain)

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