propan-2-yl carbonate;tributyl(methyl)azanium

C17H37NO3 — CID 137355880

IUPACpropan-2-yl carbonate;tributyl(methyl)azanium
SMILESCC(C)OC(=O)[O-].CCCC[N+](C)(CCCC)CCCC
InChIInChI=1S/C13H30N.C4H8O3/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-3(2)7-4(5)6/h5-13H2,1-4H3;3H,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyJSXNAUHVPAHQNH-UHFFFAOYSA-M
MW303.49 g/mol
LogP3.59
Rot. Bonds10

About propan-2-yl carbonate;tributyl(methyl)azanium

propan-2-yl carbonate;tributyl(methyl)azanium (PubChem CID 137355880) has the molecular formula C17H37NO3 and a molecular weight of 303.49 g/mol. Its IUPAC name is propan-2-yl carbonate;tributyl(methyl)azanium.

Molecular Properties

Compound Namepropan-2-yl carbonate;tributyl(methyl)azanium
PubChem CID137355880
Molecular FormulaC17H37NO3
Molecular Weight303.49 g/mol
Exact Mass303.28
IUPAC Namepropan-2-yl carbonate;tributyl(methyl)azanium
SMILESCC(C)OC(=O)[O-].CCCC[N+](C)(CCCC)CCCC
InChIInChI=1S/C13H30N.C4H8O3/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-3(2)7-4(5)6/h5-13H2,1-4H3;3H,1-2H3,(H,5,6)/q+1;/p-1
InChIKeyJSXNAUHVPAHQNH-UHFFFAOYSA-M
XLogP3.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.59
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

ethyl carbonate;tributyl(methyl)azanium
CID 137355967
2,2-difluoroacetate;tributyl(methyl)azanium
CID 127262882
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
propanoate;triheptyl(methyl)azanium
CID 139992270
diazanium;ethene;bis(propan-2-yl carbonate)
CID 158304225
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
methyl N-methylcarbamate;tributyl(methyl)azanium
CID 137357212
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
ethanesulfonate;tributyl(methyl)azanium
CID 127262895

Frequently Asked Questions

What is the IUPAC name of propan-2-yl carbonate;tributyl(methyl)azanium?
The IUPAC name of propan-2-yl carbonate;tributyl(methyl)azanium (CID 137355880) is propan-2-yl carbonate;tributyl(methyl)azanium.
What is the SMILES notation for propan-2-yl carbonate;tributyl(methyl)azanium?
The canonical SMILES for propan-2-yl carbonate;tributyl(methyl)azanium is CC(C)OC(=O)[O-].CCCC[N+](C)(CCCC)CCCC.
What is the InChIKey of propan-2-yl carbonate;tributyl(methyl)azanium?
The InChIKey is JSXNAUHVPAHQNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C4H8O3/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-3(2)7-4(5)6/h5-13H2,1-4H3;3H,1-2H3,(H,5,6)/q+1;/p-1.
What are the key properties of propan-2-yl carbonate;tributyl(methyl)azanium?
propan-2-yl carbonate;tributyl(methyl)azanium has a molecular weight of 303.49 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl carbonate;tributyl(methyl)azanium is sourced from PubChem (CID 137355880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).