azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium

C25H56N2O6 — CID 174575977

IUPACazane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COC(=O)O.COC(=O)[O-].N
InChIInChI=1S/C21H46N.2C2H4O3.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*1-5-2(3)4;/h5-21H2,1-4H3;2*1H3,(H,3,4);1H3/q+1;;;/p-1
InChIKeyVABSJAFGPNJFOG-UHFFFAOYSA-M
MW480.73 g/mol
LogP6.40
Rot. Bonds17

About azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium

azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium (PubChem CID 174575977) has the molecular formula C25H56N2O6 and a molecular weight of 480.73 g/mol. Its IUPAC name is azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Nameazane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium
PubChem CID174575977
Molecular FormulaC25H56N2O6
Molecular Weight480.73 g/mol
Exact Mass480.41
IUPAC Nameazane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COC(=O)O.COC(=O)[O-].N
InChIInChI=1S/C21H46N.2C2H4O3.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*1-5-2(3)4;/h5-21H2,1-4H3;2*1H3,(H,3,4);1H3/q+1;;;/p-1
InChIKeyVABSJAFGPNJFOG-UHFFFAOYSA-M
XLogP6.40
TPSA130.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

azane;dodecyl(trimethyl)azanium;methyl carbonate;methyl hydrogen carbonate
CID 174575964
dimethyl(dioctyl)azanium;methyl carbonate
CID 160720913
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
trimethyl(undecyl)azanium acetate
CID 174998472
hexanoate;trimethyl(nonyl)azanium
CID 139992279
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
CID 173303617
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
azane;trimethyl(octyl)azanium;bromide
CID 175301747
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
azane;hexadecyl(trimethyl)azanium;hydroiodide
CID 174390577

Frequently Asked Questions

What is the IUPAC name of azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium?
The IUPAC name of azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium (CID 174575977) is azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium.
What is the SMILES notation for azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium?
The canonical SMILES for azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.COC(=O)O.COC(=O)[O-].N.
What is the InChIKey of azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium?
The InChIKey is VABSJAFGPNJFOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H46N.2C2H4O3.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;2*1-5-2(3)4;/h5-21H2,1-4H3;2*1H3,(H,3,4);1H3/q+1;;;/p-1.
What are the key properties of azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium?
azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium has a molecular weight of 480.73 g/mol, XLogP of 6.40, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl carbonate;methyl hydrogen carbonate;trimethyl(octadecyl)azanium is sourced from PubChem (CID 174575977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).