2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one

C18H37N2O+ — CID 21306383

IUPAC2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CC[N+](C)(C)CC1)C(=O)C(C)(C)C
InChIInChI=1S/C18H37N2O/c1-17(2,3)16(21)15(19-18(4,5)6)13-14-9-11-20(7,8)12-10-14/h14-15,19H,9-13H2,1-8H3/q+1
InChIKeyYQLRCICZOWQDBZ-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.23
Rot. Bonds4

About 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one

2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one (PubChem CID 21306383) has the molecular formula C18H37N2O+ and a molecular weight of 297.51 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one
PubChem CID21306383
Molecular FormulaC18H37N2O+
Molecular Weight297.51 g/mol
Exact Mass297.29
IUPAC Name2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CC[N+](C)(C)CC1)C(=O)C(C)(C)C
InChIInChI=1S/C18H37N2O/c1-17(2,3)16(21)15(19-18(4,5)6)13-14-9-11-20(7,8)12-10-14/h14-15,19H,9-13H2,1-8H3/q+1
InChIKeyYQLRCICZOWQDBZ-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.23
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 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one (CID 21306383) is 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one is CC(C)(C)NC(CC1CC[N+](C)(C)CC1)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one?
The InChIKey is YQLRCICZOWQDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N2O/c1-17(2,3)16(21)15(19-18(4,5)6)13-14-9-11-20(7,8)12-10-14/h14-15,19H,9-13H2,1-8H3/q+1.
What are the key properties of 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one?
2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one has a molecular weight of 297.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(1,1-dimethylpiperidin-1-ium-4-yl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 21306383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).