dimethyl(dioctyl)azanium;methyl carbonate

C20H43NO3 — CID 160720913

IUPACdimethyl(dioctyl)azanium;methyl carbonate
SMILESCCCCCCCC[N+](C)(C)CCCCCCCC.COC(=O)[O-]
InChIInChI=1S/C18H40N.C2H4O3/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;1-5-2(3)4/h5-18H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRTBYHMBKERYCIA-UHFFFAOYSA-M
MW345.57 g/mol
LogP4.76
Rot. Bonds14

About dimethyl(dioctyl)azanium;methyl carbonate

dimethyl(dioctyl)azanium;methyl carbonate (PubChem CID 160720913) has the molecular formula C20H43NO3 and a molecular weight of 345.57 g/mol. Its IUPAC name is dimethyl(dioctyl)azanium;methyl carbonate.

Molecular Properties

Compound Namedimethyl(dioctyl)azanium;methyl carbonate
PubChem CID160720913
Molecular FormulaC20H43NO3
Molecular Weight345.57 g/mol
Exact Mass345.32
IUPAC Namedimethyl(dioctyl)azanium;methyl carbonate
SMILESCCCCCCCC[N+](C)(C)CCCCCCCC.COC(=O)[O-]
InChIInChI=1S/C18H40N.C2H4O3/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;1-5-2(3)4/h5-18H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyRTBYHMBKERYCIA-UHFFFAOYSA-M
XLogP4.76
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

didecyl(dimethyl)azanium;ethyl carbonate
CID 22256010
azane;dodecyl(trimethyl)azanium;methyl carbonate;methyl hydrogen carbonate
CID 174575964
azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium
CID 174575977
dimethyl(dioctadecyl)azanium;methyl octadecanoate
CID 19424818
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
butanoate;didecyl(dimethyl)azanium
CID 175270974
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
CID 22755533
acetic acid;didecyl(dimethyl)azanium
CID 87374171
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
CID 142637190

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctyl)azanium;methyl carbonate?
The IUPAC name of dimethyl(dioctyl)azanium;methyl carbonate (CID 160720913) is dimethyl(dioctyl)azanium;methyl carbonate.
What is the SMILES notation for dimethyl(dioctyl)azanium;methyl carbonate?
The canonical SMILES for dimethyl(dioctyl)azanium;methyl carbonate is CCCCCCCC[N+](C)(C)CCCCCCCC.COC(=O)[O-].
What is the InChIKey of dimethyl(dioctyl)azanium;methyl carbonate?
The InChIKey is RTBYHMBKERYCIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H40N.C2H4O3/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;1-5-2(3)4/h5-18H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl(dioctyl)azanium;methyl carbonate?
dimethyl(dioctyl)azanium;methyl carbonate has a molecular weight of 345.57 g/mol, XLogP of 4.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctyl)azanium;methyl carbonate is sourced from PubChem (CID 160720913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).