1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile

C13H23N4+ — CID 88653756

IUPAC1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile
SMILESC[N+]1(C#N)CCCCC1.N#CN1CCCCC1
InChIInChI=1S/C7H13N2.C6H10N2/c1-9(7-8)5-3-2-4-6-9;7-6-8-4-2-1-3-5-8/h2-6H2,1H3;1-5H2/q+1;
InChIKeyJUTKPOREMJZALA-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.05
Rot. Bonds

About 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile

1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile (PubChem CID 88653756) has the molecular formula C13H23N4+ and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile.

Molecular Properties

Compound Name1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile
PubChem CID88653756
Molecular FormulaC13H23N4+
Molecular Weight235.35 g/mol
Exact Mass235.19
IUPAC Name1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile
SMILESC[N+]1(C#N)CCCCC1.N#CN1CCCCC1
InChIInChI=1S/C7H13N2.C6H10N2/c1-9(7-8)5-3-2-4-6-9;7-6-8-4-2-1-3-5-8/h2-6H2,1H3;1-5H2/q+1;
InChIKeyJUTKPOREMJZALA-UHFFFAOYSA-N
XLogP2.05
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile?
The IUPAC name of 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile (CID 88653756) is 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile.
What is the SMILES notation for 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile?
The canonical SMILES for 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile is C[N+]1(C#N)CCCCC1.N#CN1CCCCC1.
What is the InChIKey of 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile?
The InChIKey is JUTKPOREMJZALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2.C6H10N2/c1-9(7-8)5-3-2-4-6-9;7-6-8-4-2-1-3-5-8/h2-6H2,1H3;1-5H2/q+1;.
What are the key properties of 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile?
1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile has a molecular weight of 235.35 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-1-ium-1-carbonitrile;piperidine-1-carbonitrile is sourced from PubChem (CID 88653756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).