dodecyl 2-(dimethylamino)propanoate;hydrochloride

C17H36ClNO2 — CID 10314021

IUPACdodecyl 2-(dimethylamino)propanoate;hydrochloride
SMILESCCCCCCCCCCCCOC(=O)C(C)N(C)C.Cl
InChIInChI=1S/C17H35NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4;/h16H,5-15H2,1-4H3;1H
InChIKeyIPWWTXFQEUNUNX-UHFFFAOYSA-N
MW321.93 g/mol
LogP4.82
Rot. Bonds13

About dodecyl 2-(dimethylamino)propanoate;hydrochloride

dodecyl 2-(dimethylamino)propanoate;hydrochloride (PubChem CID 10314021) has the molecular formula C17H36ClNO2 and a molecular weight of 321.93 g/mol. Its IUPAC name is dodecyl 2-(dimethylamino)propanoate;hydrochloride.

Molecular Properties

Compound Namedodecyl 2-(dimethylamino)propanoate;hydrochloride
PubChem CID10314021
Molecular FormulaC17H36ClNO2
Molecular Weight321.93 g/mol
Exact Mass321.24
IUPAC Namedodecyl 2-(dimethylamino)propanoate;hydrochloride
SMILESCCCCCCCCCCCCOC(=O)C(C)N(C)C.Cl
InChIInChI=1S/C17H35NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4;/h16H,5-15H2,1-4H3;1H
InChIKeyIPWWTXFQEUNUNX-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Lauroyloxyethyltrimethylammonium chloride
CID 91343
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
2-(Hexadecyloxy)-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 44400444
Ethanaminium, 2-(hexadecyloxy)-N,N,N-trimethyl-2-oxo-, chloride
CID 11326397
Ammonium, (carboxymethyl)dimethyl(dimethylaminoethyl)-, chloride, decyl ester
CID 33289
Ammonium, (carboxymethyl)dimethyl(dimethylaminoethyl)-, chloride, hexadecyl ester
CID 33291
Ammonium, (carboxymethyl)dimethyl(dimethylaminoethyl)-, chloride, dodecyl ester
CID 34817
N-[2-(Dodecyloxy)-2-oxoethyl]-N,N-dimethyldodecan-1-aminium chloride
CID 131887004
Myristoylcholine chloride
CID 77963
dodecyl-N,N-dimethylaminoacetate
CID 129378
Carbaethopendecine (bromide)
CID 160945
Decyl 2-dimethylaminoacetate
CID 180016

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(dimethylamino)propanoate;hydrochloride?
The IUPAC name of dodecyl 2-(dimethylamino)propanoate;hydrochloride (CID 10314021) is dodecyl 2-(dimethylamino)propanoate;hydrochloride.
What is the SMILES notation for dodecyl 2-(dimethylamino)propanoate;hydrochloride?
The canonical SMILES for dodecyl 2-(dimethylamino)propanoate;hydrochloride is CCCCCCCCCCCCOC(=O)C(C)N(C)C.Cl.
What is the InChIKey of dodecyl 2-(dimethylamino)propanoate;hydrochloride?
The InChIKey is IPWWTXFQEUNUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18(3)4;/h16H,5-15H2,1-4H3;1H.
What are the key properties of dodecyl 2-(dimethylamino)propanoate;hydrochloride?
dodecyl 2-(dimethylamino)propanoate;hydrochloride has a molecular weight of 321.93 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(dimethylamino)propanoate;hydrochloride is sourced from PubChem (CID 10314021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).