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

C43H89NO2 — CID 123325195

IUPACN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC
InChIInChI=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
InChIKeyUSAKZTVYWUSCSV-UHFFFAOYSA-N
MW652.19 g/mol
LogP14.11
Rot. Bonds37

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 NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine
PubChem CID123325195
Molecular FormulaC43H89NO2
Molecular Weight652.19 g/mol
Exact Mass651.69
IUPAC NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]-N-methyl-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CN(C)CCCC(C)(C)OCCC(C)(C)OC
InChIInChI=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
InChIKeyUSAKZTVYWUSCSV-UHFFFAOYSA-N
XLogP14.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 514.11
H-Bond Donors ≤ 50
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]-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).