3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium

C27H52N3O2+ — CID 15193054

IUPAC3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOC(O)C(C#N)C#N
InChIInChI=1S/C27H52N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(2,3)22-20-23-32-27(31)26(24-28)25-29/h26-27,31H,4-23H2,1-3H3/q+1
InChIKeyQLSRGSYUJSGUSZ-UHFFFAOYSA-N
MW450.73 g/mol
LogP6.71
Rot. Bonds23

About 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium

3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium (PubChem CID 15193054) has the molecular formula C27H52N3O2+ and a molecular weight of 450.73 g/mol. Its IUPAC name is 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium
PubChem CID15193054
Molecular FormulaC27H52N3O2+
Molecular Weight450.73 g/mol
Exact Mass450.41
IUPAC Name3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOC(O)C(C#N)C#N
InChIInChI=1S/C27H52N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(2,3)22-20-23-32-27(31)26(24-28)25-29/h26-27,31H,4-23H2,1-3H3/q+1
InChIKeyQLSRGSYUJSGUSZ-UHFFFAOYSA-N
XLogP6.71
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium?
The IUPAC name of 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium (CID 15193054) is 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium.
What is the SMILES notation for 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium?
The canonical SMILES for 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOC(O)C(C#N)C#N.
What is the InChIKey of 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium?
The InChIKey is QLSRGSYUJSGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30(2,3)22-20-23-32-27(31)26(24-28)25-29/h26-27,31H,4-23H2,1-3H3/q+1.
What are the key properties of 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium?
3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium has a molecular weight of 450.73 g/mol, XLogP of 6.71, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dicyano-1-hydroxyethoxy)propyl-dimethyl-octadecylazanium is sourced from PubChem (CID 15193054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).