1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide

C13H20N4 — CID 121235734

IUPAC1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide
SMILESCCCC[N+]1(C)CCCC1.N#CC(=C=[N-])C#N
InChIInChI=1S/C9H20N.C4N3/c1-3-4-7-10(2)8-5-6-9-10;5-1-4(2-6)3-7/h3-9H2,1-2H3;/q+1;-1
InChIKeyNSZMIQHKJOPSCZ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.23
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide

1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide (PubChem CID 121235734) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide
PubChem CID121235734
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide
SMILESCCCC[N+]1(C)CCCC1.N#CC(=C=[N-])C#N
InChIInChI=1S/C9H20N.C4N3/c1-3-4-7-10(2)8-5-6-9-10;5-1-4(2-6)3-7/h3-9H2,1-2H3;/q+1;-1
InChIKeyNSZMIQHKJOPSCZ-UHFFFAOYSA-N
XLogP2.23
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide (CID 121235734) is 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide is CCCC[N+]1(C)CCCC1.N#CC(=C=[N-])C#N.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide?
The InChIKey is NSZMIQHKJOPSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.C4N3/c1-3-4-7-10(2)8-5-6-9-10;5-1-4(2-6)3-7/h3-9H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide?
1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide has a molecular weight of 232.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;2,2-dicyanoethenylideneazanide is sourced from PubChem (CID 121235734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).