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

C42H87NO2 — CID 123198623

IUPACN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C42H87NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-33-40(34-31-29-27-25-23-21-19-17-15-13-11-9-2)39-43-37-32-35-42(5,6)45-38-36-41(3,4)44-7/h40,43H,8-39H2,1-7H3
InChIKeyLIXOLXMMJAKVAA-UHFFFAOYSA-N
MW638.16 g/mol
LogP13.77
Rot. Bonds37

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

N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine (PubChem CID 123198623) has the molecular formula C42H87NO2 and a molecular weight of 638.16 g/mol. Its IUPAC name is N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine.

Molecular Properties

Compound NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine
PubChem CID123198623
Molecular FormulaC42H87NO2
Molecular Weight638.16 g/mol
Exact Mass637.67
IUPAC NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C42H87NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-33-40(34-31-29-27-25-23-21-19-17-15-13-11-9-2)39-43-37-32-35-42(5,6)45-38-36-41(3,4)44-7/h40,43H,8-39H2,1-7H3
InChIKeyLIXOLXMMJAKVAA-UHFFFAOYSA-N
XLogP13.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.16
LogP ≤ 513.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine?
The IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine (CID 123198623) is N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine.
What is the SMILES notation for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine?
The canonical SMILES for N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCC(C)(C)OCCC(C)(C)OC.
What is the InChIKey of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine?
The InChIKey is LIXOLXMMJAKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-33-40(34-31-29-27-25-23-21-19-17-15-13-11-9-2)39-43-37-32-35-42(5,6)45-38-36-41(3,4)44-7/h40,43H,8-39H2,1-7H3.
What are the key properties of N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine?
N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-2-tetradecylhexadecan-1-amine has a molecular weight of 638.16 g/mol, XLogP of 13.77, 37 rotatable bonds, 1 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]-2-tetradecylhexadecan-1-amine is sourced from PubChem (CID 123198623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).