3-carboxypropyl-(chloromethyl)-dimethylazanium

C7H15ClNO2+ — CID 66575660

IUPAC3-carboxypropyl-(chloromethyl)-dimethylazanium
SMILESC[N+](C)(CCl)CCCC(=O)O
InChIInChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3/p+1
InChIKeyPLARUJSYWSZAMC-UHFFFAOYSA-O
MW180.66 g/mol
LogP1.12
Rot. Bonds5

About 3-carboxypropyl-(chloromethyl)-dimethylazanium

3-carboxypropyl-(chloromethyl)-dimethylazanium (PubChem CID 66575660) has the molecular formula C7H15ClNO2+ and a molecular weight of 180.66 g/mol. Its IUPAC name is 3-carboxypropyl-(chloromethyl)-dimethylazanium.

Molecular Properties

Compound Name3-carboxypropyl-(chloromethyl)-dimethylazanium
PubChem CID66575660
Molecular FormulaC7H15ClNO2+
Molecular Weight180.66 g/mol
Exact Mass180.08
IUPAC Name3-carboxypropyl-(chloromethyl)-dimethylazanium
SMILESC[N+](C)(CCl)CCCC(=O)O
InChIInChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3/p+1
InChIKeyPLARUJSYWSZAMC-UHFFFAOYSA-O
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.66
LogP ≤ 51.12
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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Related Compounds

butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium
CID 71466365
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
3-carboxypropyl-dimethyl-(trimethylsilylmethyl)azanium
CID 3836027
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
chloromethane;pentanedioic acid
CID 159659659
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
6-carboxyhexyl(trimethyl)azanium
CID 70691026
butanedioic acid;2-chloroethyl(trimethyl)azanium;chloride
CID 159736846
5-carboxypentyl-(2-methoxyethyl)-dimethylazanium;hydrochloride
CID 161408438
4-chlorobutanoic acid chloride
CID 53421306
3-carboxypropyl-methyl-bis(prop-2-enyl)azanium
CID 87275045

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(chloromethyl)-dimethylazanium?
The IUPAC name of 3-carboxypropyl-(chloromethyl)-dimethylazanium (CID 66575660) is 3-carboxypropyl-(chloromethyl)-dimethylazanium.
What is the SMILES notation for 3-carboxypropyl-(chloromethyl)-dimethylazanium?
The canonical SMILES for 3-carboxypropyl-(chloromethyl)-dimethylazanium is C[N+](C)(CCl)CCCC(=O)O.
What is the InChIKey of 3-carboxypropyl-(chloromethyl)-dimethylazanium?
The InChIKey is PLARUJSYWSZAMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14ClNO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3/p+1.
What are the key properties of 3-carboxypropyl-(chloromethyl)-dimethylazanium?
3-carboxypropyl-(chloromethyl)-dimethylazanium has a molecular weight of 180.66 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(chloromethyl)-dimethylazanium is sourced from PubChem (CID 66575660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).