4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile

C12H24N3+ — CID 20760296

IUPAC4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
SMILESCC(C)(C)NC1(C#N)CC[N+](C)(C)CC1
InChIInChI=1S/C12H24N3/c1-11(2,3)14-12(10-13)6-8-15(4,5)9-7-12/h14H,6-9H2,1-5H3/q+1
InChIKeyIMMJYISFLRMFSJ-UHFFFAOYSA-N
MW210.34 g/mol
LogP1.51
Rot. Bonds1

About 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile

4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile (PubChem CID 20760296) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
PubChem CID20760296
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Name4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
SMILESCC(C)(C)NC1(C#N)CC[N+](C)(C)CC1
InChIInChI=1S/C12H24N3/c1-11(2,3)14-12(10-13)6-8-15(4,5)9-7-12/h14H,6-9H2,1-5H3/q+1
InChIKeyIMMJYISFLRMFSJ-UHFFFAOYSA-N
XLogP1.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The IUPAC name of 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile (CID 20760296) is 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The canonical SMILES for 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile is CC(C)(C)NC1(C#N)CC[N+](C)(C)CC1.
What is the InChIKey of 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The InChIKey is IMMJYISFLRMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3/c1-11(2,3)14-12(10-13)6-8-15(4,5)9-7-12/h14H,6-9H2,1-5H3/q+1.
What are the key properties of 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile has a molecular weight of 210.34 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1,1-dimethylpiperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 20760296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).