1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride

C11H22ClNO — CID 68825853

IUPAC1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride
SMILESCC(C)[N+]1(C(C)C)CCCCC1=O.[Cl-]
InChIInChI=1S/C11H22NO.ClH/c1-9(2)12(10(3)4)8-6-5-7-11(12)13;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyGVZBYWRQNQXNHH-UHFFFAOYSA-M
MW219.76 g/mol
LogP-0.67
Rot. Bonds2

About 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride

1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride (PubChem CID 68825853) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride.

Molecular Properties

Compound Name1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride
PubChem CID68825853
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride
SMILESCC(C)[N+]1(C(C)C)CCCCC1=O.[Cl-]
InChIInChI=1S/C11H22NO.ClH/c1-9(2)12(10(3)4)8-6-5-7-11(12)13;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyGVZBYWRQNQXNHH-UHFFFAOYSA-M
XLogP-0.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclododecanone;2-methylpropane
CID 174689717
cyclohexanone;bis(propan-2-ol)
CID 163612877
cyclohexanone;propan-2-ol
CID 21257602
1,1-di(propan-2-yl)azocan-1-ium
CID 155614448
1-amino-1-dodecylazepan-1-ium-2-one
CID 67261108
1-ethenyl-1-methylpyrrolidin-1-ium-2-one
CID 54451790
1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide
CID 87565755
1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride
CID 87566467
cyclohexanone;2-methylpropanal
CID 87878971
2-propan-2-ylcycloheptadecane-1,3-dione
CID 173164440
azepan-2-one;propan-2-ol
CID 174895110
1,1-dimethylpiperidin-1-ium-3-one chloride
CID 87567389

Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride?
The IUPAC name of 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride (CID 68825853) is 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride.
What is the SMILES notation for 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride?
The canonical SMILES for 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride is CC(C)[N+]1(C(C)C)CCCCC1=O.[Cl-].
What is the InChIKey of 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride?
The InChIKey is GVZBYWRQNQXNHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO.ClH/c1-9(2)12(10(3)4)8-6-5-7-11(12)13;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride?
1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride has a molecular weight of 219.76 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride is sourced from PubChem (CID 68825853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).