icosane;isocyanic acid

C22H44N2O2 — CID 87494642

IUPACicosane;isocyanic acid
SMILESCCCCCCCCCCCCCCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C20H42.2CHNO/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*2-1-3/h3-20H2,1-2H3;2*2H
InChIKeyFFJZFKDTBUHNTR-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.85
Rot. Bonds17

About icosane;isocyanic acid

icosane;isocyanic acid (PubChem CID 87494642) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is icosane;isocyanic acid.

Molecular Properties

Compound Nameicosane;isocyanic acid
PubChem CID87494642
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Nameicosane;isocyanic acid
SMILESCCCCCCCCCCCCCCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C20H42.2CHNO/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*2-1-3/h3-20H2,1-2H3;2*2H
InChIKeyFFJZFKDTBUHNTR-UHFFFAOYSA-N
XLogP7.85
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

hexadecane;isocyanic acid
CID 159966047
heptane;isocyanic acid
CID 87075966
cyclohexane;isocyanic acid;nonadecane
CID 173074334
octane;oxotin;hydrochloride
CID 173066555
butane;ethane;isocyanic acid
CID 175178457
hept-1-ene;isocyanic acid
CID 172719159
1-isocyanatopentane;isocyanic acid
CID 88728305
triacontane
CID 12535
dictane
CID 19848341
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036

Frequently Asked Questions

What is the IUPAC name of icosane;isocyanic acid?
The IUPAC name of icosane;isocyanic acid (CID 87494642) is icosane;isocyanic acid.
What is the SMILES notation for icosane;isocyanic acid?
The canonical SMILES for icosane;isocyanic acid is CCCCCCCCCCCCCCCCCCCC.N=C=O.N=C=O.
What is the InChIKey of icosane;isocyanic acid?
The InChIKey is FFJZFKDTBUHNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.2CHNO/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;2*2-1-3/h3-20H2,1-2H3;2*2H.
What are the key properties of icosane;isocyanic acid?
icosane;isocyanic acid has a molecular weight of 368.61 g/mol, XLogP of 7.85, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosane;isocyanic acid is sourced from PubChem (CID 87494642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).