dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium

C22H41N2O+ — CID 166637511

IUPACdodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ncccc1OCC
InChIInChI=1S/C22H41N2O/c1-5-7-8-9-10-11-12-13-14-15-19-24(3,4)20-21-22(25-6-2)17-16-18-23-21/h16-18H,5-15,19-20H2,1-4H3/q+1
InChIKeyZDVRLETWPBKMIF-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.98
Rot. Bonds15

About dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium

dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium (PubChem CID 166637511) has the molecular formula C22H41N2O+ and a molecular weight of 349.58 g/mol. Its IUPAC name is dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium
PubChem CID166637511
Molecular FormulaC22H41N2O+
Molecular Weight349.58 g/mol
Exact Mass349.32
IUPAC Namedodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ncccc1OCC
InChIInChI=1S/C22H41N2O/c1-5-7-8-9-10-11-12-13-14-15-19-24(3,4)20-21-22(25-6-2)17-16-18-23-21/h16-18H,5-15,19-20H2,1-4H3/q+1
InChIKeyZDVRLETWPBKMIF-UHFFFAOYSA-N
XLogP5.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.98
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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Related Compounds

[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-[10-(trimethylazaniumyl)decyl]azanium
CID 165360156
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
3-methoxy-2-octylpyridine
CID 102048148

Frequently Asked Questions

What is the IUPAC name of dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium?
The IUPAC name of dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium (CID 166637511) is dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium?
The canonical SMILES for dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1ncccc1OCC.
What is the InChIKey of dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium?
The InChIKey is ZDVRLETWPBKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N2O/c1-5-7-8-9-10-11-12-13-14-15-19-24(3,4)20-21-22(25-6-2)17-16-18-23-21/h16-18H,5-15,19-20H2,1-4H3/q+1.
What are the key properties of dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium?
dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium has a molecular weight of 349.58 g/mol, XLogP of 5.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[(3-ethoxy-2-pyridinyl)methyl]-dimethylazanium is sourced from PubChem (CID 166637511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).