2-cyanoethyl-dodecyl-dimethylazanium

C17H35N2+ — CID 14625450

IUPAC2-cyanoethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCC#N
InChIInChI=1S/C17H35N2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18/h4-14,16-17H2,1-3H3/q+1
InChIKeyTYMGJHRANHIICZ-UHFFFAOYSA-N
MW267.48 g/mol
LogP4.90
Rot. Bonds13

About 2-cyanoethyl-dodecyl-dimethylazanium

2-cyanoethyl-dodecyl-dimethylazanium (PubChem CID 14625450) has the molecular formula C17H35N2+ and a molecular weight of 267.48 g/mol. Its IUPAC name is 2-cyanoethyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name2-cyanoethyl-dodecyl-dimethylazanium
PubChem CID14625450
Molecular FormulaC17H35N2+
Molecular Weight267.48 g/mol
Exact Mass267.28
IUPAC Name2-cyanoethyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCC#N
InChIInChI=1S/C17H35N2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18/h4-14,16-17H2,1-3H3/q+1
InChIKeyTYMGJHRANHIICZ-UHFFFAOYSA-N
XLogP4.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
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

2-cyanoethyl-dimethyl-tetradecylazanium
CID 14625576
butyl-dimethyl-pentadecylazanium
CID 58827785
butyl-dodecyl-dimethylazanium iodide
CID 10524862
decyl-heptadecyl-dimethylazanium
CID 22158969
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-dodecyl-dimethylazanium?
The IUPAC name of 2-cyanoethyl-dodecyl-dimethylazanium (CID 14625450) is 2-cyanoethyl-dodecyl-dimethylazanium.
What is the SMILES notation for 2-cyanoethyl-dodecyl-dimethylazanium?
The canonical SMILES for 2-cyanoethyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCC#N.
What is the InChIKey of 2-cyanoethyl-dodecyl-dimethylazanium?
The InChIKey is TYMGJHRANHIICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18/h4-14,16-17H2,1-3H3/q+1.
What are the key properties of 2-cyanoethyl-dodecyl-dimethylazanium?
2-cyanoethyl-dodecyl-dimethylazanium has a molecular weight of 267.48 g/mol, XLogP of 4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-dodecyl-dimethylazanium is sourced from PubChem (CID 14625450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).