1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride

C8H17Cl2NO2 — CID 141349416

IUPAC1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride
SMILESCCC(C(=O)O)[N+](C)(C)CCCl.[Cl-]
InChIInChI=1S/C8H16ClNO2.ClH/c1-4-7(8(11)12)10(2,3)6-5-9;/h7H,4-6H2,1-3H3;1H
InChIKeyQOUPUPJGFROCBZ-UHFFFAOYSA-N
MW230.13 g/mol
LogP-1.83
Rot. Bonds5

About 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride

1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride (PubChem CID 141349416) has the molecular formula C8H17Cl2NO2 and a molecular weight of 230.13 g/mol. Its IUPAC name is 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride.

Molecular Properties

Compound Name1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride
PubChem CID141349416
Molecular FormulaC8H17Cl2NO2
Molecular Weight230.13 g/mol
Exact Mass229.06
IUPAC Name1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride
SMILESCCC(C(=O)O)[N+](C)(C)CCCl.[Cl-]
InChIInChI=1S/C8H16ClNO2.ClH/c1-4-7(8(11)12)10(2,3)6-5-9;/h7H,4-6H2,1-3H3;1H
InChIKeyQOUPUPJGFROCBZ-UHFFFAOYSA-N
XLogP-1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride?
The IUPAC name of 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride (CID 141349416) is 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride.
What is the SMILES notation for 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride?
The canonical SMILES for 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride is CCC(C(=O)O)[N+](C)(C)CCCl.[Cl-].
What is the InChIKey of 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride?
The InChIKey is QOUPUPJGFROCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2.ClH/c1-4-7(8(11)12)10(2,3)6-5-9;/h7H,4-6H2,1-3H3;1H.
What are the key properties of 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride?
1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride has a molecular weight of 230.13 g/mol, XLogP of -1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxypropyl-(2-chloroethyl)-dimethylazanium chloride is sourced from PubChem (CID 141349416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).