formic acid;tetrapentylazanium

C21H46NO2+ — CID 87401874

IUPACformic acid;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.O=CO
InChIInChI=1S/C20H44N.CH2O2/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;1H,(H,2,3)/q+1;
InChIKeyLLEBPAGSRUTPHN-UHFFFAOYSA-N
MW344.60 g/mol
LogP6.26
Rot. Bonds16

About formic acid;tetrapentylazanium

formic acid;tetrapentylazanium (PubChem CID 87401874) has the molecular formula C21H46NO2+ and a molecular weight of 344.60 g/mol. Its IUPAC name is formic acid;tetrapentylazanium.

Molecular Properties

Compound Nameformic acid;tetrapentylazanium
PubChem CID87401874
Molecular FormulaC21H46NO2+
Molecular Weight344.60 g/mol
Exact Mass344.35
IUPAC Nameformic acid;tetrapentylazanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCC.O=CO
InChIInChI=1S/C20H44N.CH2O2/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;1H,(H,2,3)/q+1;
InChIKeyLLEBPAGSRUTPHN-UHFFFAOYSA-N
XLogP6.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

octyl-tri(pentadecyl)azanium
CID 87809127
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
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of formic acid;tetrapentylazanium?
The IUPAC name of formic acid;tetrapentylazanium (CID 87401874) is formic acid;tetrapentylazanium.
What is the SMILES notation for formic acid;tetrapentylazanium?
The canonical SMILES for formic acid;tetrapentylazanium is CCCCC[N+](CCCCC)(CCCCC)CCCCC.O=CO.
What is the InChIKey of formic acid;tetrapentylazanium?
The InChIKey is LLEBPAGSRUTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N.CH2O2/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;1H,(H,2,3)/q+1;.
What are the key properties of formic acid;tetrapentylazanium?
formic acid;tetrapentylazanium has a molecular weight of 344.60 g/mol, XLogP of 6.26, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;tetrapentylazanium is sourced from PubChem (CID 87401874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).