carboxymethyl-dodecyl-dimethylazanium

C16H34NO2+ — CID 12687

IUPACcarboxymethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1
InChIKeyDVEKCXOJTLDBFE-UHFFFAOYSA-O
MW272.45 g/mol
LogP4.07
Rot. Bonds13

About carboxymethyl-dodecyl-dimethylazanium

carboxymethyl-dodecyl-dimethylazanium (PubChem CID 12687) has the molecular formula C16H34NO2+ and a molecular weight of 272.45 g/mol. Its IUPAC name is carboxymethyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-dodecyl-dimethylazanium
PubChem CID12687
Molecular FormulaC16H34NO2+
Molecular Weight272.45 g/mol
Exact Mass272.26
IUPAC Namecarboxymethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1
InChIKeyDVEKCXOJTLDBFE-UHFFFAOYSA-O
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.07
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

Lauryldimethylbetaine
CID 4292413
Stearylbetaine
CID 101868
Myristyl Betaine
CID 64672
n-(carboxymethyl)-n,n-dimethyl-1-hexadecanaminium hydroxide, inner salt
CID 93554
Behenyl Betaine
CID 21149403
Lauryl sarcosine sodium
CID 23691688
1-octadecanaminium, n-(carboxymethyl)-n,n-bis(2-hydroxyethyl)-, inner salt
CID 90380
C 31G
CID 456362
Lauryldimethylammonium acetate
CID 12260037
Decyl Betaine
CID 75844
Caprylyl betaine
CID 119668
1-Octanaminium,N-Methyl-N,N-Dioctyl-, Acetat
CID 21900237

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dodecyl-dimethylazanium?
The IUPAC name of carboxymethyl-dodecyl-dimethylazanium (CID 12687) is carboxymethyl-dodecyl-dimethylazanium.
What is the SMILES notation for carboxymethyl-dodecyl-dimethylazanium?
The canonical SMILES for carboxymethyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dodecyl-dimethylazanium?
The InChIKey is DVEKCXOJTLDBFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1.
What are the key properties of carboxymethyl-dodecyl-dimethylazanium?
carboxymethyl-dodecyl-dimethylazanium has a molecular weight of 272.45 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dodecyl-dimethylazanium is sourced from PubChem (CID 12687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).