benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride

C23H41ClN2O — CID 7535

IUPACbenzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H40N2O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H
InChIKeyCOLOBWZNRYGBRU-UHFFFAOYSA-N
MW397.05 g/mol
LogP2.30
Rot. Bonds15

About benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride

benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride (PubChem CID 7535) has the molecular formula C23H41ClN2O and a molecular weight of 397.05 g/mol. Its IUPAC name is benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride
PubChem CID7535
Molecular FormulaC23H41ClN2O
Molecular Weight397.05 g/mol
Exact Mass396.29
IUPAC Namebenzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H40N2O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H
InChIKeyCOLOBWZNRYGBRU-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.05
LogP ≤ 52.30
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'}

Analyze benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lisdexamfetamine
CID 11597698
Remacemide Hydrochloride
CID 60510
Remacemide
CID 60511
Melinamide
CID 20054967
N-(2-phenylethyl)acetamide
CID 70143
N-(Phenylmethyl)hexadecanamide
CID 11198769
Myramistin
CID 72949
N-Benzyloleamide
CID 49865534
N-Benzyl-(9Z,12Z,15Z)-octadecatrienamide
CID 68741582
N-Benzyl-linoleamide
CID 68742556
N-Benzylacrylamide
CID 139428
N-Benzylacetamide
CID 11500

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride?
The IUPAC name of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride (CID 7535) is benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride.
What is the SMILES notation for benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride?
The canonical SMILES for benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride is CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride?
The InChIKey is COLOBWZNRYGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-24-23(26)21-25(2,3)20-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H.
What are the key properties of benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride?
benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride has a molecular weight of 397.05 g/mol, XLogP of 2.30, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium chloride is sourced from PubChem (CID 7535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).