3-carboxypropyl-dodecyl-dimethylazanium chloride

C18H38ClNO2 — CID 87494076

IUPAC3-carboxypropyl-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O.[Cl-]
InChIInChI=1S/C18H37NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21;/h4-17H2,1-3H3;1H
InChIKeyCGAZTPXNTNZDRI-UHFFFAOYSA-N
MW335.96 g/mol
LogP1.85
Rot. Bonds15

About 3-carboxypropyl-dodecyl-dimethylazanium chloride

3-carboxypropyl-dodecyl-dimethylazanium chloride (PubChem CID 87494076) has the molecular formula C18H38ClNO2 and a molecular weight of 335.96 g/mol. Its IUPAC name is 3-carboxypropyl-dodecyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-carboxypropyl-dodecyl-dimethylazanium chloride
PubChem CID87494076
Molecular FormulaC18H38ClNO2
Molecular Weight335.96 g/mol
Exact Mass335.26
IUPAC Name3-carboxypropyl-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)O.[Cl-]
InChIInChI=1S/C18H37NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21;/h4-17H2,1-3H3;1H
InChIKeyCGAZTPXNTNZDRI-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.96
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
N-Dodecyl-N,N-(dimethylammonio)butyrate
CID 11536737
3-Carboxypropyl-dodecyl-dimethylazanium
CID 11536738
Butanoic acid, 4-(dioctadecylamino)-4-oxo-
CID 10168030
N-(4-Methoxy-4-oxobutyl)-N,N-dimethyl-1-dodecanaminium iodide
CID 18528759
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
4-(Dihexadecylamino)-4-oxobutanoic acid
CID 71374388
N-Lauryl-N-myristyl-beta-alanine
CID 62512
Dimethylmyristylammoniumbutyrate
CID 11674806
4-[3-Carboxypropyl(dodecyl)amino]butanoic acid
CID 23556543
4-(Didodecylamino)butanoic acid
CID 101313875

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dodecyl-dimethylazanium chloride?
The IUPAC name of 3-carboxypropyl-dodecyl-dimethylazanium chloride (CID 87494076) is 3-carboxypropyl-dodecyl-dimethylazanium chloride.
What is the SMILES notation for 3-carboxypropyl-dodecyl-dimethylazanium chloride?
The canonical SMILES for 3-carboxypropyl-dodecyl-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)CCCC(=O)O.[Cl-].
What is the InChIKey of 3-carboxypropyl-dodecyl-dimethylazanium chloride?
The InChIKey is CGAZTPXNTNZDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21;/h4-17H2,1-3H3;1H.
What are the key properties of 3-carboxypropyl-dodecyl-dimethylazanium chloride?
3-carboxypropyl-dodecyl-dimethylazanium chloride has a molecular weight of 335.96 g/mol, XLogP of 1.85, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dodecyl-dimethylazanium chloride is sourced from PubChem (CID 87494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).