[4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate

C13H20N3O2+ — CID 4568693

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate
SMILESCN(C)c1cc[n+](OC(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H20N3O2/c1-14(2)12-6-10-16(11-7-12)18-13(17)15-8-4-3-5-9-15/h6-7,10-11H,3-5,8-9H2,1-2H3/q+1
InChIKeyHGDKNORMUOQZFV-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.07
Rot. Bonds2

About [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate

[4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate (PubChem CID 4568693) has the molecular formula C13H20N3O2+ and a molecular weight of 250.32 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate
PubChem CID4568693
Molecular FormulaC13H20N3O2+
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate
SMILESCN(C)c1cc[n+](OC(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H20N3O2/c1-14(2)12-6-10-16(11-7-12)18-13(17)15-8-4-3-5-9-15/h6-7,10-11H,3-5,8-9H2,1-2H3/q+1
InChIKeyHGDKNORMUOQZFV-UHFFFAOYSA-N
XLogP1.07
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate (CID 4568693) is [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate is CN(C)c1cc[n+](OC(=O)N2CCCCC2)cc1.
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate?
The InChIKey is HGDKNORMUOQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3O2/c1-14(2)12-6-10-16(11-7-12)18-13(17)15-8-4-3-5-9-15/h6-7,10-11H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate?
[4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate is sourced from PubChem (CID 4568693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).