1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate

C14H29NO5S — CID 87566478

IUPAC1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate
SMILESCC(C)C[N+]1(CC(C)C)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C13H26NO.CH4O4S/c1-11(2)9-14(10-12(3)4)7-5-13(15)6-8-14;1-5-6(2,3)4/h11-12H,5-10H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOIXMRJUBFWHCIJ-UHFFFAOYSA-M
MW323.46 g/mol
LogP1.57
Rot. Bonds5

About 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate

1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate (PubChem CID 87566478) has the molecular formula C14H29NO5S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate
PubChem CID87566478
Molecular FormulaC14H29NO5S
Molecular Weight323.46 g/mol
Exact Mass323.18
IUPAC Name1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate
SMILESCC(C)C[N+]1(CC(C)C)CCC(=O)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C13H26NO.CH4O4S/c1-11(2)9-14(10-12(3)4)7-5-13(15)6-8-14;1-5-6(2,3)4/h11-12H,5-10H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOIXMRJUBFWHCIJ-UHFFFAOYSA-M
XLogP1.57
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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;methyl sulfate?
The IUPAC name of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate (CID 87566478) is 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate.
What is the SMILES notation for 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate?
The canonical SMILES for 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate is CC(C)C[N+]1(CC(C)C)CCC(=O)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate?
The InChIKey is OIXMRJUBFWHCIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO.CH4O4S/c1-11(2)9-14(10-12(3)4)7-5-13(15)6-8-14;1-5-6(2,3)4/h11-12H,5-10H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate?
1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate has a molecular weight of 323.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)piperidin-1-ium-4-one;methyl sulfate is sourced from PubChem (CID 87566478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).