2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium

C22H42N3O2+ — CID 15193044

IUPAC2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOC(O)C(C#N)C#N
InChIInChI=1S/C22H42N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(2,3)17-18-27-22(26)21(19-23)20-24/h21-22,26H,4-18H2,1-3H3/q+1
InChIKeyAYASWPTVDQNODW-UHFFFAOYSA-N
MW380.60 g/mol
LogP4.76
Rot. Bonds18

About 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium

2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium (PubChem CID 15193044) has the molecular formula C22H42N3O2+ and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium.

Molecular Properties

Compound Name2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium
PubChem CID15193044
Molecular FormulaC22H42N3O2+
Molecular Weight380.60 g/mol
Exact Mass380.33
IUPAC Name2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOC(O)C(C#N)C#N
InChIInChI=1S/C22H42N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(2,3)17-18-27-22(26)21(19-23)20-24/h21-22,26H,4-18H2,1-3H3/q+1
InChIKeyAYASWPTVDQNODW-UHFFFAOYSA-N
XLogP4.76
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium
CID 15193054
2-(2-hydroxyethoxy)ethyl-dimethyl-octadecylazanium
CID 5193628
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
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
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium?
The IUPAC name of 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium (CID 15193044) is 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium.
What is the SMILES notation for 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium?
The canonical SMILES for 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)CCOC(O)C(C#N)C#N.
What is the InChIKey of 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium?
The InChIKey is AYASWPTVDQNODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(2,3)17-18-27-22(26)21(19-23)20-24/h21-22,26H,4-18H2,1-3H3/q+1.
What are the key properties of 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium?
2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium has a molecular weight of 380.60 g/mol, XLogP of 4.76, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dicyano-1-hydroxyethoxy)ethyl-dimethyl-tetradecylazanium is sourced from PubChem (CID 15193044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).