2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine

C29H60N3O3P — CID 156850277

IUPAC2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CCCCCCCCCCCCCCCC(=O)N1CCC(O)C1.N#CCCPO
InChIInChI=1S/C20H39NO2.C6H15N.C3H6NOP/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)21-17-16-19(22)18-21;1-5(2)7-6(3)4;4-2-1-3-6-5/h19,22H,2-18H2,1H3;5-7H,1-4H3;5-6H,1,3H2
InChIKeyGKPAHYIFKFSATR-UHFFFAOYSA-N
MW529.79 g/mol
LogP6.94
Rot. Bonds18

About 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine

2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine (PubChem CID 156850277) has the molecular formula C29H60N3O3P and a molecular weight of 529.79 g/mol. Its IUPAC name is 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine
PubChem CID156850277
Molecular FormulaC29H60N3O3P
Molecular Weight529.79 g/mol
Exact Mass529.44
IUPAC Name2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.CCCCCCCCCCCCCCCC(=O)N1CCC(O)C1.N#CCCPO
InChIInChI=1S/C20H39NO2.C6H15N.C3H6NOP/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)21-17-16-19(22)18-21;1-5(2)7-6(3)4;4-2-1-3-6-5/h19,22H,2-18H2,1H3;5-7H,1-4H3;5-6H,1,3H2
InChIKeyGKPAHYIFKFSATR-UHFFFAOYSA-N
XLogP6.94
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]decan-1-one
CID 94842553
1-(3-hydroxypyrrolidin-1-yl)tridecane-1,12-dione
CID 134480941
1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107224759
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332
1-decanoylpiperidine-4-carbonitrile
CID 49062541
4-hydroxy-1-(3-hydroxypiperidin-1-yl)decan-1-one
CID 136558785
1-(3-chloro-4-methylpiperidin-1-yl)decan-1-one
CID 102961471
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-hexanoylpiperidine-4-carbonitrile
CID 49062755
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine (CID 156850277) is 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.CCCCCCCCCCCCCCCC(=O)N1CCC(O)C1.N#CCCPO.
What is the InChIKey of 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine?
The InChIKey is GKPAHYIFKFSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2.C6H15N.C3H6NOP/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)21-17-16-19(22)18-21;1-5(2)7-6(3)4;4-2-1-3-6-5/h19,22H,2-18H2,1H3;5-7H,1-4H3;5-6H,1,3H2.
What are the key properties of 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine?
2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine has a molecular weight of 529.79 g/mol, XLogP of 6.94, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethylphosphinous acid;1-(3-hydroxypyrrolidin-1-yl)hexadecan-1-one;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 156850277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).