1,1-dihydroxyethyl(dimethyl)azanium chloride

C4H12ClNO2 — CID 87788114

IUPAC1,1-dihydroxyethyl(dimethyl)azanium chloride
SMILESC[NH+](C)C(C)(O)O.[Cl-]
InChIInChI=1S/C4H11NO2.ClH/c1-4(6,7)5(2)3;/h6-7H,1-3H3;1H
InChIKeyYCEPNFWCHZQGFS-UHFFFAOYSA-N
MW141.60 g/mol
LogP-5.21
Rot. Bonds1

About 1,1-dihydroxyethyl(dimethyl)azanium chloride

1,1-dihydroxyethyl(dimethyl)azanium chloride (PubChem CID 87788114) has the molecular formula C4H12ClNO2 and a molecular weight of 141.60 g/mol. Its IUPAC name is 1,1-dihydroxyethyl(dimethyl)azanium chloride.

Molecular Properties

Compound Name1,1-dihydroxyethyl(dimethyl)azanium chloride
PubChem CID87788114
Molecular FormulaC4H12ClNO2
Molecular Weight141.60 g/mol
Exact Mass141.06
IUPAC Name1,1-dihydroxyethyl(dimethyl)azanium chloride
SMILESC[NH+](C)C(C)(O)O.[Cl-]
InChIInChI=1S/C4H11NO2.ClH/c1-4(6,7)5(2)3;/h6-7H,1-3H3;1H
InChIKeyYCEPNFWCHZQGFS-UHFFFAOYSA-N
XLogP-5.21
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 5-5.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxyethyl(dimethyl)azanium chloride?
The IUPAC name of 1,1-dihydroxyethyl(dimethyl)azanium chloride (CID 87788114) is 1,1-dihydroxyethyl(dimethyl)azanium chloride.
What is the SMILES notation for 1,1-dihydroxyethyl(dimethyl)azanium chloride?
The canonical SMILES for 1,1-dihydroxyethyl(dimethyl)azanium chloride is C[NH+](C)C(C)(O)O.[Cl-].
What is the InChIKey of 1,1-dihydroxyethyl(dimethyl)azanium chloride?
The InChIKey is YCEPNFWCHZQGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.ClH/c1-4(6,7)5(2)3;/h6-7H,1-3H3;1H.
What are the key properties of 1,1-dihydroxyethyl(dimethyl)azanium chloride?
1,1-dihydroxyethyl(dimethyl)azanium chloride has a molecular weight of 141.60 g/mol, XLogP of -5.21, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxyethyl(dimethyl)azanium chloride is sourced from PubChem (CID 87788114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).