1-chloryloxyethyl(trimethyl)azanium chloride

C5H13Cl2NO3 — CID 163362184

IUPAC1-chloryloxyethyl(trimethyl)azanium chloride
SMILESCC(O[Cl+2]([O-])[O-])[N+](C)(C)C.[Cl-]
InChIInChI=1S/C5H13ClNO3.ClH/c1-5(7(2,3)4)10-6(8)9;/h5H,1-4H3;1H/q+1;/p-1
InChIKeyKSVSOECWLFRKAO-UHFFFAOYSA-M
MW206.07 g/mol
LogP-4.85
Rot. Bonds3

About 1-chloryloxyethyl(trimethyl)azanium chloride

1-chloryloxyethyl(trimethyl)azanium chloride (PubChem CID 163362184) has the molecular formula C5H13Cl2NO3 and a molecular weight of 206.07 g/mol. Its IUPAC name is 1-chloryloxyethyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name1-chloryloxyethyl(trimethyl)azanium chloride
PubChem CID163362184
Molecular FormulaC5H13Cl2NO3
Molecular Weight206.07 g/mol
Exact Mass205.03
IUPAC Name1-chloryloxyethyl(trimethyl)azanium chloride
SMILESCC(O[Cl+2]([O-])[O-])[N+](C)(C)C.[Cl-]
InChIInChI=1S/C5H13ClNO3.ClH/c1-5(7(2,3)4)10-6(8)9;/h5H,1-4H3;1H/q+1;/p-1
InChIKeyKSVSOECWLFRKAO-UHFFFAOYSA-M
XLogP-4.85
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 5-4.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloryloxyethyl(trimethyl)azanium chloride?
The IUPAC name of 1-chloryloxyethyl(trimethyl)azanium chloride (CID 163362184) is 1-chloryloxyethyl(trimethyl)azanium chloride.
What is the SMILES notation for 1-chloryloxyethyl(trimethyl)azanium chloride?
The canonical SMILES for 1-chloryloxyethyl(trimethyl)azanium chloride is CC(O[Cl+2]([O-])[O-])[N+](C)(C)C.[Cl-].
What is the InChIKey of 1-chloryloxyethyl(trimethyl)azanium chloride?
The InChIKey is KSVSOECWLFRKAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13ClNO3.ClH/c1-5(7(2,3)4)10-6(8)9;/h5H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-chloryloxyethyl(trimethyl)azanium chloride?
1-chloryloxyethyl(trimethyl)azanium chloride has a molecular weight of 206.07 g/mol, XLogP of -4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloryloxyethyl(trimethyl)azanium chloride is sourced from PubChem (CID 163362184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).