dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium

C21H37N2O+ — CID 10993345

IUPACdodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)c1ccccn1
InChIInChI=1S/C21H37N2O/c1-4-5-6-7-8-9-10-11-12-15-18-23(2,3)19-21(24)20-16-13-14-17-22-20/h13-14,16-17H,4-12,15,18-19H2,1-3H3/q+1
InChIKeyXMZCCIZFOUFRPZ-UHFFFAOYSA-N
MW333.54 g/mol
LogP5.26
Rot. Bonds14

About dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium

dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium (PubChem CID 10993345) has the molecular formula C21H37N2O+ and a molecular weight of 333.54 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium
PubChem CID10993345
Molecular FormulaC21H37N2O+
Molecular Weight333.54 g/mol
Exact Mass333.29
IUPAC Namedodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)c1ccccn1
InChIInChI=1S/C21H37N2O/c1-4-5-6-7-8-9-10-11-12-15-18-23(2,3)19-21(24)20-16-13-14-17-22-20/h13-14,16-17H,4-12,15,18-19H2,1-3H3/q+1
InChIKeyXMZCCIZFOUFRPZ-UHFFFAOYSA-N
XLogP5.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium?
The IUPAC name of dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium (CID 10993345) is dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium is CCCCCCCCCCCC[N+](C)(C)CC(=O)c1ccccn1.
What is the InChIKey of dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium?
The InChIKey is XMZCCIZFOUFRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N2O/c1-4-5-6-7-8-9-10-11-12-15-18-23(2,3)19-21(24)20-16-13-14-17-22-20/h13-14,16-17H,4-12,15,18-19H2,1-3H3/q+1.
What are the key properties of dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium?
dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium has a molecular weight of 333.54 g/mol, XLogP of 5.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium is sourced from PubChem (CID 10993345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).