1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride

C13H26ClNO — CID 87566467

IUPAC1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride
SMILESCCC(C)[N+]1(C(C)CC)CCCC(=O)C1.[Cl-]
InChIInChI=1S/C13H26NO.ClH/c1-5-11(3)14(12(4)6-2)9-7-8-13(15)10-14;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyYNPRAWUPITZXCN-UHFFFAOYSA-M
MW247.81 g/mol
LogP-0.23
Rot. Bonds4

About 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride

1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride (PubChem CID 87566467) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride.

Molecular Properties

Compound Name1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride
PubChem CID87566467
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride
SMILESCCC(C)[N+]1(C(C)CC)CCCC(=O)C1.[Cl-]
InChIInChI=1S/C13H26NO.ClH/c1-5-11(3)14(12(4)6-2)9-7-8-13(15)10-14;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyYNPRAWUPITZXCN-UHFFFAOYSA-M
XLogP-0.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 5-0.23
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

3-Piperidinone, 1-methyl-
CID 79656
1-Ethylpiperidin-3-one hydrochloride
CID 433439
2-Pentanone, 5-piperidino-, hydrochloride
CID 108987
1-Methylpiperidin-3-one hydrochloride
CID 12629791
1-(Piperidin-1-yl)propan-2-one hydrochloride
CID 67491961
1-Ethyl-3-piperidone hydrochloride
CID 16211252
1-(Tert-butyl)-4-methylpiperidin-3-one
CID 580916
1-Tert-butylpiperidin-3-one
CID 559313
1-tert-Butyl-piperidin-3-one hydrochloride
CID 12258433
1-Cyclopropylpiperidin-3-one hydrochloride
CID 177802004
1-Isopropyl-5-methyl-3-piperidone hydrochloride
CID 13013532
Azacyclohexan-3-one, 1-isopropyl-5-methyl-
CID 574344

Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride?
The IUPAC name of 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride (CID 87566467) is 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride.
What is the SMILES notation for 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride?
The canonical SMILES for 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride is CCC(C)[N+]1(C(C)CC)CCCC(=O)C1.[Cl-].
What is the InChIKey of 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride?
The InChIKey is YNPRAWUPITZXCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO.ClH/c1-5-11(3)14(12(4)6-2)9-7-8-13(15)10-14;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride?
1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride has a molecular weight of 247.81 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride is sourced from PubChem (CID 87566467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).