cyanamide;tributyl(octyl)phosphanium

C22H48N4P+ — CID 87573040

IUPACcyanamide;tributyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CCCC)(CCCC)CCCC.N#CN.N#CN
InChIInChI=1S/C20H44P.2CH2N2/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2*2-1-3/h5-20H2,1-4H3;2*2H2/q+1;;
InChIKeyZEGIQJXTMJSNHF-UHFFFAOYSA-N
MW399.63 g/mol
LogP6.62
Rot. Bonds16

About cyanamide;tributyl(octyl)phosphanium

cyanamide;tributyl(octyl)phosphanium (PubChem CID 87573040) has the molecular formula C22H48N4P+ and a molecular weight of 399.63 g/mol. Its IUPAC name is cyanamide;tributyl(octyl)phosphanium.

Molecular Properties

Compound Namecyanamide;tributyl(octyl)phosphanium
PubChem CID87573040
Molecular FormulaC22H48N4P+
Molecular Weight399.63 g/mol
Exact Mass399.36
IUPAC Namecyanamide;tributyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CCCC)(CCCC)CCCC.N#CN.N#CN
InChIInChI=1S/C20H44P.2CH2N2/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2*2-1-3/h5-20H2,1-4H3;2*2H2/q+1;;
InChIKeyZEGIQJXTMJSNHF-UHFFFAOYSA-N
XLogP6.62
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.63
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tributyl(tridecyl)phosphanium
CID 87194469
tributyl(icosyl)phosphanium
CID 23086982
butyl(triheptyl)phosphanium
CID 87777247
cyanamide;trimethyl(octyl)phosphanium
CID 87573111
dibutyl(didecyl)phosphanium chloride
CID 87777295
tributyl(tetradecyl)phosphanium;hydrochloride
CID 174356209
azane;tributyl(hexadecyl)phosphanium
CID 172712894
tributyl(pentadecyl)phosphanium bromide
CID 86639781
antimony(3+);tributyl(dodecyl)phosphanium
CID 158196922
dibutyl(didecyl)phosphanium iodide
CID 87776919
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391
heptyl-tri(undecyl)phosphanium
CID 87895668

Frequently Asked Questions

What is the IUPAC name of cyanamide;tributyl(octyl)phosphanium?
The IUPAC name of cyanamide;tributyl(octyl)phosphanium (CID 87573040) is cyanamide;tributyl(octyl)phosphanium.
What is the SMILES notation for cyanamide;tributyl(octyl)phosphanium?
The canonical SMILES for cyanamide;tributyl(octyl)phosphanium is CCCCCCCC[P+](CCCC)(CCCC)CCCC.N#CN.N#CN.
What is the InChIKey of cyanamide;tributyl(octyl)phosphanium?
The InChIKey is ZEGIQJXTMJSNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44P.2CH2N2/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2*2-1-3/h5-20H2,1-4H3;2*2H2/q+1;;.
What are the key properties of cyanamide;tributyl(octyl)phosphanium?
cyanamide;tributyl(octyl)phosphanium has a molecular weight of 399.63 g/mol, XLogP of 6.62, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;tributyl(octyl)phosphanium is sourced from PubChem (CID 87573040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).