bis(tetrabutylazanium);carbonate

C33H72N2O3 — CID 14746847

IUPACbis(tetrabutylazanium);carbonate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])[O-]
InChIInChI=1S/2C16H36N.CH2O3/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h2*5-16H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyUVVFKNZCYIIHGM-UHFFFAOYSA-L
MW544.95 g/mol
LogP7.56
Rot. Bonds24

About bis(tetrabutylazanium);carbonate

bis(tetrabutylazanium);carbonate (PubChem CID 14746847) has the molecular formula C33H72N2O3 and a molecular weight of 544.95 g/mol. Its IUPAC name is bis(tetrabutylazanium);carbonate.

Molecular Properties

Compound Namebis(tetrabutylazanium);carbonate
PubChem CID14746847
Molecular FormulaC33H72N2O3
Molecular Weight544.95 g/mol
Exact Mass544.55
IUPAC Namebis(tetrabutylazanium);carbonate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])[O-]
InChIInChI=1S/2C16H36N.CH2O3/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h2*5-16H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2
InChIKeyUVVFKNZCYIIHGM-UHFFFAOYSA-L
XLogP7.56
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(butyl(triethyl)azanium);carbonate
CID 87364297
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
bis(tributyl(2-methylpropyl)azanium);carbonate
CID 175421775
tetrabutylazanium;urea;bromide
CID 158111645
ethane;hexane;dicarbonate;hydrate
CID 18475207
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972
hydrogen sulfate;tetrabutylazanium
CID 520578
(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 87376086
tetrabutylazanium;pentahydrate
CID 173386676

Frequently Asked Questions

What is the IUPAC name of bis(tetrabutylazanium);carbonate?
The IUPAC name of bis(tetrabutylazanium);carbonate (CID 14746847) is bis(tetrabutylazanium);carbonate.
What is the SMILES notation for bis(tetrabutylazanium);carbonate?
The canonical SMILES for bis(tetrabutylazanium);carbonate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])[O-].
What is the InChIKey of bis(tetrabutylazanium);carbonate?
The InChIKey is UVVFKNZCYIIHGM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H36N.CH2O3/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4/h2*5-16H2,1-4H3;(H2,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(tetrabutylazanium);carbonate?
bis(tetrabutylazanium);carbonate has a molecular weight of 544.95 g/mol, XLogP of 7.56, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetrabutylazanium);carbonate is sourced from PubChem (CID 14746847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).