19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione

C41H81NO3 — CID 87170319

IUPAC19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(NCC(C)O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)41(4,42-37-38(3)43)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38,42-43H,5-37H2,1-4H3
InChIKeyAVZYBUFCBIHMEG-UHFFFAOYSA-N
MW636.10 g/mol
LogP12.38
Rot. Bonds37

About 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione

19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione (PubChem CID 87170319) has the molecular formula C41H81NO3 and a molecular weight of 636.10 g/mol. Its IUPAC name is 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione.

Molecular Properties

Compound Name19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
PubChem CID87170319
Molecular FormulaC41H81NO3
Molecular Weight636.10 g/mol
Exact Mass635.62
IUPAC Name19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(NCC(C)O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)41(4,42-37-38(3)43)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38,42-43H,5-37H2,1-4H3
InChIKeyAVZYBUFCBIHMEG-UHFFFAOYSA-N
XLogP12.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.10
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
CID 140562596
[1-hexadecanoyloxy-1-(2-hydroxypropylamino)ethyl] hexadecanoate;sulfuric acid
CID 175131205
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
CID 129353686
sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
CID 175418623
N-(2-hydroxypropyl)dodecanamide;phosphoric acid
CID 175492996
2-amino-2-methyloctadecan-3-one
CID 175961283
2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
CID 14645302
2-hydroxyundecan-4-one
CID 57218315
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168

Frequently Asked Questions

What is the IUPAC name of 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione?
The IUPAC name of 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione (CID 87170319) is 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione.
What is the SMILES notation for 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione?
The canonical SMILES for 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione is CCCCCCCCCCCCCCCCCC(=O)C(C)(NCC(C)O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione?
The InChIKey is AVZYBUFCBIHMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)41(4,42-37-38(3)43)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38,42-43H,5-37H2,1-4H3.
What are the key properties of 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione?
19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione has a molecular weight of 636.10 g/mol, XLogP of 12.38, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione is sourced from PubChem (CID 87170319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).