benzyl(trimethyl)azanium;methyl carbonate

C12H19NO3 — CID 10878836

IUPACbenzyl(trimethyl)azanium;methyl carbonate
SMILESCOC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C2H4O3/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFHKVBKRABWGIMY-UHFFFAOYSA-M
MW225.29 g/mol
LogP0.87
Rot. Bonds2

About benzyl(trimethyl)azanium;methyl carbonate

benzyl(trimethyl)azanium;methyl carbonate (PubChem CID 10878836) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;methyl carbonate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;methyl carbonate
PubChem CID10878836
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namebenzyl(trimethyl)azanium;methyl carbonate
SMILESCOC(=O)[O-].C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C2H4O3/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFHKVBKRABWGIMY-UHFFFAOYSA-M
XLogP0.87
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;methyl carbonate?
The IUPAC name of benzyl(trimethyl)azanium;methyl carbonate (CID 10878836) is benzyl(trimethyl)azanium;methyl carbonate.
What is the SMILES notation for benzyl(trimethyl)azanium;methyl carbonate?
The canonical SMILES for benzyl(trimethyl)azanium;methyl carbonate is COC(=O)[O-].C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;methyl carbonate?
The InChIKey is FHKVBKRABWGIMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C2H4O3/c1-11(2,3)9-10-7-5-4-6-8-10;1-5-2(3)4/h4-8H,9H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;methyl carbonate?
benzyl(trimethyl)azanium;methyl carbonate has a molecular weight of 225.29 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;methyl carbonate is sourced from PubChem (CID 10878836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).