Carbachol

C6H15ClN2O2 — CID 5831

IUPAC2-carbamoyloxyethyl(trimethyl)azanium chloride
SMILESC[N+](C)(C)CCOC(=O)N.[Cl-]
InChIInChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
InChIKeyAIXAANGOTKPUOY-UHFFFAOYSA-N
MW182.65 g/mol
LogP—
Rot. Bonds4

About Carbachol

Carbachol (PubChem CID 5831) has the molecular formula C6H15ClN2O2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 2-carbamoyloxyethyl(trimethyl)azanium chloride.

Molecular Properties

Compound NameCarbachol
PubChem CID5831
Molecular FormulaC6H15ClN2O2
Molecular Weight182.65 g/mol
Exact Mass182.08
IUPAC Name2-carbamoyloxyethyl(trimethyl)azanium chloride
SMILESC[N+](C)(C)CCOC(=O)N.[Cl-]
InChIInChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
InChIKeyAIXAANGOTKPUOY-UHFFFAOYSA-N
XLogP—
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity117

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
H-Bond Donors ≤ 51
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 Carbachol?
The IUPAC name of Carbachol (CID 5831) is 2-carbamoyloxyethyl(trimethyl)azanium chloride.
What is the SMILES notation for Carbachol?
The canonical SMILES for Carbachol is C[N+](C)(C)CCOC(=O)N.[Cl-].
What is the InChIKey of Carbachol?
The InChIKey is AIXAANGOTKPUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H.
What are the key properties of Carbachol?
Carbachol has a molecular weight of 182.65 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Carbachol is sourced from PubChem (CID 5831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).