1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide

C13H26BrNO — CID 87565755

IUPAC1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide
SMILESCC(C)C[N+]1(CC(C)C)CCC(=O)CC1.[Br-]
InChIInChI=1S/C13H26NO.BrH/c1-11(2)9-14(10-12(3)4)7-5-13(15)6-8-14;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyQGCRXTLIANCWJQ-UHFFFAOYSA-M
MW292.26 g/mol
LogP-0.52
Rot. Bonds4

About 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide

1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide (PubChem CID 87565755) has the molecular formula C13H26BrNO and a molecular weight of 292.26 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide
PubChem CID87565755
Molecular FormulaC13H26BrNO
Molecular Weight292.26 g/mol
Exact Mass291.12
IUPAC Name1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide
SMILESCC(C)C[N+]1(CC(C)C)CCC(=O)CC1.[Br-]
InChIInChI=1S/C13H26NO.BrH/c1-11(2)9-14(10-12(3)4)7-5-13(15)6-8-14;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyQGCRXTLIANCWJQ-UHFFFAOYSA-M
XLogP-0.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-0.52
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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide?
The IUPAC name of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide (CID 87565755) is 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide.
What is the SMILES notation for 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide?
The canonical SMILES for 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide is CC(C)C[N+]1(CC(C)C)CCC(=O)CC1.[Br-].
What is the InChIKey of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide?
The InChIKey is QGCRXTLIANCWJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO.BrH/c1-11(2)9-14(10-12(3)4)7-5-13(15)6-8-14;/h11-12H,5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide?
1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide has a molecular weight of 292.26 g/mol, XLogP of -0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one bromide is sourced from PubChem (CID 87565755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).