cyanic acid;tetrapentylazanium

C21H45N2O+ — CID 88689750

IUPACcyanic acid;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.N#CO
InChIInChI=1S/C20H44N.CHNO/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;2-1-3/h5-20H2,1-4H3;3H/q+1;
InChIKeyZKZBGSDRPHLIBM-UHFFFAOYSA-N
MW341.60 g/mol
LogP6.40
Rot. Bonds16

About cyanic acid;tetrapentylazanium

cyanic acid;tetrapentylazanium (PubChem CID 88689750) has the molecular formula C21H45N2O+ and a molecular weight of 341.60 g/mol. Its IUPAC name is cyanic acid;tetrapentylazanium.

Molecular Properties

Compound Namecyanic acid;tetrapentylazanium
PubChem CID88689750
Molecular FormulaC21H45N2O+
Molecular Weight341.60 g/mol
Exact Mass341.35
IUPAC Namecyanic acid;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.N#CO
InChIInChI=1S/C20H44N.CHNO/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;2-1-3/h5-20H2,1-4H3;3H/q+1;
InChIKeyZKZBGSDRPHLIBM-UHFFFAOYSA-N
XLogP6.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.60
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

boric acid;tetraheptylazanium
CID 87469731
tetrabutylazanium;pentahydrate
CID 173386676
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069

Frequently Asked Questions

What is the IUPAC name of cyanic acid;tetrapentylazanium?
The IUPAC name of cyanic acid;tetrapentylazanium (CID 88689750) is cyanic acid;tetrapentylazanium.
What is the SMILES notation for cyanic acid;tetrapentylazanium?
The canonical SMILES for cyanic acid;tetrapentylazanium is CCCCC[N+](CCCCC)(CCCCC)CCCCC.N#CO.
What is the InChIKey of cyanic acid;tetrapentylazanium?
The InChIKey is ZKZBGSDRPHLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N.CHNO/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;2-1-3/h5-20H2,1-4H3;3H/q+1;.
What are the key properties of cyanic acid;tetrapentylazanium?
cyanic acid;tetrapentylazanium has a molecular weight of 341.60 g/mol, XLogP of 6.40, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;tetrapentylazanium is sourced from PubChem (CID 88689750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).