N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide

C40H80N2O4 — CID 18787706

IUPACN-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCO)CCN(CCCO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(45)41(33-29-37-43)35-36-42(34-30-38-44)40(46)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-38H2,1-2H3
InChIKeyKUTJAHGNCKJLIY-UHFFFAOYSA-N
MW653.09 g/mol
LogP10.37
Rot. Bonds37

About N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide

N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide (PubChem CID 18787706) has the molecular formula C40H80N2O4 and a molecular weight of 653.09 g/mol. Its IUPAC name is N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide.

Molecular Properties

Compound NameN-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
PubChem CID18787706
Molecular FormulaC40H80N2O4
Molecular Weight653.09 g/mol
Exact Mass652.61
IUPAC NameN-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(CCCO)CCN(CCCO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(45)41(33-29-37-43)35-36-42(34-30-38-44)40(46)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-38H2,1-2H3
InChIKeyKUTJAHGNCKJLIY-UHFFFAOYSA-N
XLogP10.37
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(3-hydroxypropyl)icosanamide
CID 102118836
N-ethyl-N-(3-hydroxypropyl)decanamide
CID 115771581
N-ethyl-N-(3-hydroxypropyl)heptanamide
CID 115771582
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-hexyl-8-[5-hydroxypentyl(octyl)amino]-N-octyloctanamide
CID 169189818
N,N-didecyl-6-[[6-(didecylamino)-6-oxohexyl]-(5-hydroxypentyl)amino]hexanamide
CID 168943837
4-amino-N-heptyl-N-(3-hydroxypropyl)butanamide
CID 54874426
N-butyl-N-octyldecanamide
CID 18913402
N,N-dipropylnonadecanamide
CID 12960009
N,N-di(undecyl)pentanamide
CID 532896

Frequently Asked Questions

What is the IUPAC name of N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide?
The IUPAC name of N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide (CID 18787706) is N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide.
What is the SMILES notation for N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide?
The canonical SMILES for N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide is CCCCCCCCCCCCCCCC(=O)N(CCCO)CCN(CCCO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide?
The InChIKey is KUTJAHGNCKJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-39(45)41(33-29-37-43)35-36-42(34-30-38-44)40(46)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-38H2,1-2H3.
What are the key properties of N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide?
N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide has a molecular weight of 653.09 g/mol, XLogP of 10.37, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide is sourced from PubChem (CID 18787706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).