2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate

C7H17ClNO3+ — CID 174918348

IUPAC2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
SMILESCOC(=O)Cl.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C2H3ClO2/c1-6(2,3)4-5-7;1-5-2(3)4/h7H,4-5H2,1-3H3;1H3/q+1;
InChIKeyQMAPWCILKHWFFQ-UHFFFAOYSA-N
MW198.67 g/mol
LogP0.68
Rot. Bonds2

About 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate

2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate (PubChem CID 174918348) has the molecular formula C7H17ClNO3+ and a molecular weight of 198.67 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
PubChem CID174918348
Molecular FormulaC7H17ClNO3+
Molecular Weight198.67 g/mol
Exact Mass198.09
IUPAC Name2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
SMILESCOC(=O)Cl.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C2H3ClO2/c1-6(2,3)4-5-7;1-5-2(3)4/h7H,4-5H2,1-3H3;1H3/q+1;
InChIKeyQMAPWCILKHWFFQ-UHFFFAOYSA-N
XLogP0.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate (CID 174918348) is 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate is COC(=O)Cl.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate?
The InChIKey is QMAPWCILKHWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.C2H3ClO2/c1-6(2,3)4-5-7;1-5-2(3)4/h7H,4-5H2,1-3H3;1H3/q+1;.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate?
2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate has a molecular weight of 198.67 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate is sourced from PubChem (CID 174918348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).