methoxycarbonyl(trimethyl)azanium

C5H12NO2+ — CID 87535167

IUPACmethoxycarbonyl(trimethyl)azanium
SMILESCOC(=O)[N+](C)(C)C
InChIInChI=1S/C5H12NO2/c1-6(2,3)5(7)8-4/h1-4H3/q+1
InChIKeyQQKMLHGQAHVFAT-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.46
Rot. Bonds

About methoxycarbonyl(trimethyl)azanium

methoxycarbonyl(trimethyl)azanium (PubChem CID 87535167) has the molecular formula C5H12NO2+ and a molecular weight of 118.16 g/mol. Its IUPAC name is methoxycarbonyl(trimethyl)azanium.

Molecular Properties

Compound Namemethoxycarbonyl(trimethyl)azanium
PubChem CID87535167
Molecular FormulaC5H12NO2+
Molecular Weight118.16 g/mol
Exact Mass118.09
IUPAC Namemethoxycarbonyl(trimethyl)azanium
SMILESCOC(=O)[N+](C)(C)C
InChIInChI=1S/C5H12NO2/c1-6(2,3)5(7)8-4/h1-4H3/q+1
InChIKeyQQKMLHGQAHVFAT-UHFFFAOYSA-N
XLogP0.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methoxycarbonyl(trimethyl)azanium?
The IUPAC name of methoxycarbonyl(trimethyl)azanium (CID 87535167) is methoxycarbonyl(trimethyl)azanium.
What is the SMILES notation for methoxycarbonyl(trimethyl)azanium?
The canonical SMILES for methoxycarbonyl(trimethyl)azanium is COC(=O)[N+](C)(C)C.
What is the InChIKey of methoxycarbonyl(trimethyl)azanium?
The InChIKey is QQKMLHGQAHVFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO2/c1-6(2,3)5(7)8-4/h1-4H3/q+1.
What are the key properties of methoxycarbonyl(trimethyl)azanium?
methoxycarbonyl(trimethyl)azanium has a molecular weight of 118.16 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl(trimethyl)azanium is sourced from PubChem (CID 87535167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).