octylazanium;carbonate

C17H40N2O3 — CID 141329834

IUPACoctylazanium;carbonate
SMILESCCCCCCCC[NH3+].CCCCCCCC[NH3+].O=C([O-])[O-]
InChIInChI=1S/2C8H19N.CH2O3/c2*1-2-3-4-5-6-7-8-9;2-1(3)4/h2*2-9H2,1H3;(H2,2,3,4)
InChIKeyGMEHDJZCRAANSP-UHFFFAOYSA-N
MW320.52 g/mol
LogP0.73
Rot. Bonds12

About octylazanium;carbonate

octylazanium;carbonate (PubChem CID 141329834) has the molecular formula C17H40N2O3 and a molecular weight of 320.52 g/mol. Its IUPAC name is octylazanium;carbonate.

Molecular Properties

Compound Nameoctylazanium;carbonate
PubChem CID141329834
Molecular FormulaC17H40N2O3
Molecular Weight320.52 g/mol
Exact Mass320.30
IUPAC Nameoctylazanium;carbonate
SMILESCCCCCCCC[NH3+].CCCCCCCC[NH3+].O=C([O-])[O-]
InChIInChI=1S/2C8H19N.CH2O3/c2*1-2-3-4-5-6-7-8-9;2-1(3)4/h2*2-9H2,1H3;(H2,2,3,4)
InChIKeyGMEHDJZCRAANSP-UHFFFAOYSA-N
XLogP0.73
TPSA118.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecylazanium;2-hydroxyacetate
CID 19892967
dodecylazanium;octadecanoate
CID 21217555
nonylazanium;octadecanoate
CID 21217491
dodecylazanium;2-hydroxypropanoate
CID 53471559
butylazanium;oxalate
CID 19844195
tris(octadecylazanium);tribromide
CID 141071881
undecylazanium bromide
CID 87480687
tetratriacontylazanium bromide
CID 141191350
dodecylazanium;hydrochloride
CID 22568612
hexylazanium;sulfate
CID 88757421
octylazanium;sulfate
CID 87714647
(Z)-octadec-9-enoate;octylazanium
CID 135289707

Frequently Asked Questions

What is the IUPAC name of octylazanium;carbonate?
The IUPAC name of octylazanium;carbonate (CID 141329834) is octylazanium;carbonate.
What is the SMILES notation for octylazanium;carbonate?
The canonical SMILES for octylazanium;carbonate is CCCCCCCC[NH3+].CCCCCCCC[NH3+].O=C([O-])[O-].
What is the InChIKey of octylazanium;carbonate?
The InChIKey is GMEHDJZCRAANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N.CH2O3/c2*1-2-3-4-5-6-7-8-9;2-1(3)4/h2*2-9H2,1H3;(H2,2,3,4).
What are the key properties of octylazanium;carbonate?
octylazanium;carbonate has a molecular weight of 320.52 g/mol, XLogP of 0.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octylazanium;carbonate is sourced from PubChem (CID 141329834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).