N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine

C36H75NO2 — CID 118244368

IUPACN-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCOCCOC
InChIInChI=1S/C36H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-36(35-37-31-28-32-39-34-33-38-3)30-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-35H2,1-3H3
InChIKeyVHEHGGSMJAJBKC-UHFFFAOYSA-N
MW554.00 g/mol
LogP11.43
Rot. Bonds35

About N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine

N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine (PubChem CID 118244368) has the molecular formula C36H75NO2 and a molecular weight of 554.00 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine
PubChem CID118244368
Molecular FormulaC36H75NO2
Molecular Weight554.00 g/mol
Exact Mass553.58
IUPAC NameN-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCOCCOC
InChIInChI=1S/C36H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-36(35-37-31-28-32-39-34-33-38-3)30-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-35H2,1-3H3
InChIKeyVHEHGGSMJAJBKC-UHFFFAOYSA-N
XLogP11.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 511.43
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-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine?
The IUPAC name of N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine (CID 118244368) is N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine.
What is the SMILES notation for N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine?
The canonical SMILES for N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCOCCOC.
What is the InChIKey of N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine?
The InChIKey is VHEHGGSMJAJBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-36(35-37-31-28-32-39-34-33-38-3)30-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-35H2,1-3H3.
What are the key properties of N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine?
N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine has a molecular weight of 554.00 g/mol, XLogP of 11.43, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxy)propyl]-2-tetradecylhexadecan-1-amine is sourced from PubChem (CID 118244368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).