methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one

C13H28N2O4S — CID 175444930

IUPACmethanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one
SMILESCN1CCC(=O)CC1.CN1CCCCC1.CS(=O)(=O)O
InChIInChI=1S/C6H11NO.C6H13N.CH4O3S/c1-7-4-2-6(8)3-5-7;1-7-5-3-2-4-6-7;1-5(2,3)4/h2-5H2,1H3;2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyVVAHWZYEXUQWBT-UHFFFAOYSA-N
MW308.44 g/mol
LogP0.89
Rot. Bonds

About methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one

methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one (PubChem CID 175444930) has the molecular formula C13H28N2O4S and a molecular weight of 308.44 g/mol. Its IUPAC name is methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one.

Molecular Properties

Compound Namemethanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one
PubChem CID175444930
Molecular FormulaC13H28N2O4S
Molecular Weight308.44 g/mol
Exact Mass308.18
IUPAC Namemethanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one
SMILESCN1CCC(=O)CC1.CN1CCCCC1.CS(=O)(=O)O
InChIInChI=1S/C6H11NO.C6H13N.CH4O3S/c1-7-4-2-6(8)3-5-7;1-7-5-3-2-4-6-7;1-5(2,3)4/h2-5H2,1H3;2-6H2,1H3;1H3,(H,2,3,4)
InChIKeyVVAHWZYEXUQWBT-UHFFFAOYSA-N
XLogP0.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one?
The IUPAC name of methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one (CID 175444930) is methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one.
What is the SMILES notation for methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one?
The canonical SMILES for methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one is CN1CCC(=O)CC1.CN1CCCCC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one?
The InChIKey is VVAHWZYEXUQWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C6H13N.CH4O3S/c1-7-4-2-6(8)3-5-7;1-7-5-3-2-4-6-7;1-5(2,3)4/h2-5H2,1H3;2-6H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one?
methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one has a molecular weight of 308.44 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-methylpiperidine;1-methylpiperidin-4-one is sourced from PubChem (CID 175444930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).