carboxy-(chloromethyl)-dimethylazanium

C4H9ClNO2+ — CID 87957766

IUPACcarboxy-(chloromethyl)-dimethylazanium
SMILESC[N+](C)(CCl)C(=O)O
InChIInChI=1S/C4H8ClNO2/c1-6(2,3-5)4(7)8/h3H2,1-2H3/p+1
InChIKeyITSJYLIPXJPANS-UHFFFAOYSA-O
MW138.57 g/mol
LogP0.94
Rot. Bonds1

About carboxy-(chloromethyl)-dimethylazanium

carboxy-(chloromethyl)-dimethylazanium (PubChem CID 87957766) has the molecular formula C4H9ClNO2+ and a molecular weight of 138.57 g/mol. Its IUPAC name is carboxy-(chloromethyl)-dimethylazanium.

Molecular Properties

Compound Namecarboxy-(chloromethyl)-dimethylazanium
PubChem CID87957766
Molecular FormulaC4H9ClNO2+
Molecular Weight138.57 g/mol
Exact Mass138.03
IUPAC Namecarboxy-(chloromethyl)-dimethylazanium
SMILESC[N+](C)(CCl)C(=O)O
InChIInChI=1S/C4H8ClNO2/c1-6(2,3-5)4(7)8/h3H2,1-2H3/p+1
InChIKeyITSJYLIPXJPANS-UHFFFAOYSA-O
XLogP0.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.57
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy-(chloromethyl)-dimethylazanium?
The IUPAC name of carboxy-(chloromethyl)-dimethylazanium (CID 87957766) is carboxy-(chloromethyl)-dimethylazanium.
What is the SMILES notation for carboxy-(chloromethyl)-dimethylazanium?
The canonical SMILES for carboxy-(chloromethyl)-dimethylazanium is C[N+](C)(CCl)C(=O)O.
What is the InChIKey of carboxy-(chloromethyl)-dimethylazanium?
The InChIKey is ITSJYLIPXJPANS-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8ClNO2/c1-6(2,3-5)4(7)8/h3H2,1-2H3/p+1.
What are the key properties of carboxy-(chloromethyl)-dimethylazanium?
carboxy-(chloromethyl)-dimethylazanium has a molecular weight of 138.57 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(chloromethyl)-dimethylazanium is sourced from PubChem (CID 87957766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).