carboxymethyl-dodecoxycarbonyl-dimethylazanium

C17H34NO4+ — CID 91083151

IUPACcarboxymethyl-dodecoxycarbonyl-dimethylazanium
SMILESCCCCCCCCCCCCOC(=O)[N+](C)(C)CC(=O)O
InChIInChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22-17(21)18(2,3)15-16(19)20/h4-15H2,1-3H3/p+1
InChIKeyKRRQMHVILKNWJE-UHFFFAOYSA-O
MW316.46 g/mol
LogP4.20
Rot. Bonds13

About carboxymethyl-dodecoxycarbonyl-dimethylazanium

carboxymethyl-dodecoxycarbonyl-dimethylazanium (PubChem CID 91083151) has the molecular formula C17H34NO4+ and a molecular weight of 316.46 g/mol. Its IUPAC name is carboxymethyl-dodecoxycarbonyl-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-dodecoxycarbonyl-dimethylazanium
PubChem CID91083151
Molecular FormulaC17H34NO4+
Molecular Weight316.46 g/mol
Exact Mass316.25
IUPAC Namecarboxymethyl-dodecoxycarbonyl-dimethylazanium
SMILESCCCCCCCCCCCCOC(=O)[N+](C)(C)CC(=O)O
InChIInChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22-17(21)18(2,3)15-16(19)20/h4-15H2,1-3H3/p+1
InChIKeyKRRQMHVILKNWJE-UHFFFAOYSA-O
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carboxymethyl-dodecoxycarbonyl-dimethylazanium 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

2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride
CID 90473135
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
guanidine;hexadecyl hydrogen carbonate;tetramethylazanium
CID 174736902
carboxymethyl-dimethyl-(3-tetradecylperoxypropyl)azanium
CID 57255272
azane;nonyl hydrogen carbonate
CID 175306231
octyl propanoate;propanoic acid
CID 87090257
dioctyl carbonate
CID 174882674
heptyl octyl carbonate
CID 21498015
ditridecyl oxalate
CID 18377796
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dodecoxycarbonyl-dimethylazanium?
The IUPAC name of carboxymethyl-dodecoxycarbonyl-dimethylazanium (CID 91083151) is carboxymethyl-dodecoxycarbonyl-dimethylazanium.
What is the SMILES notation for carboxymethyl-dodecoxycarbonyl-dimethylazanium?
The canonical SMILES for carboxymethyl-dodecoxycarbonyl-dimethylazanium is CCCCCCCCCCCCOC(=O)[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dodecoxycarbonyl-dimethylazanium?
The InChIKey is KRRQMHVILKNWJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-14-22-17(21)18(2,3)15-16(19)20/h4-15H2,1-3H3/p+1.
What are the key properties of carboxymethyl-dodecoxycarbonyl-dimethylazanium?
carboxymethyl-dodecoxycarbonyl-dimethylazanium has a molecular weight of 316.46 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dodecoxycarbonyl-dimethylazanium is sourced from PubChem (CID 91083151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).