1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride

C7H16Cl3NO2 — CID 173156842

IUPAC1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride
SMILESC[N+]1([O-])CCCCC1C=O.Cl.Cl.Cl
InChIInChI=1S/C7H13NO2.3ClH/c1-8(10)5-3-2-4-7(8)6-9;;;/h6-7H,2-5H2,1H3;3*1H
InChIKeySEPAYBKLVARDBH-UHFFFAOYSA-N
MW252.57 g/mol
LogP1.95
Rot. Bonds1

About 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride

1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride (PubChem CID 173156842) has the molecular formula C7H16Cl3NO2 and a molecular weight of 252.57 g/mol. Its IUPAC name is 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride.

Molecular Properties

Compound Name1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride
PubChem CID173156842
Molecular FormulaC7H16Cl3NO2
Molecular Weight252.57 g/mol
Exact Mass251.02
IUPAC Name1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride
SMILESC[N+]1([O-])CCCCC1C=O.Cl.Cl.Cl
InChIInChI=1S/C7H13NO2.3ClH/c1-8(10)5-3-2-4-7(8)6-9;;;/h6-7H,2-5H2,1H3;3*1H
InChIKeySEPAYBKLVARDBH-UHFFFAOYSA-N
XLogP1.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.57
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride?
The IUPAC name of 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride (CID 173156842) is 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride.
What is the SMILES notation for 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride?
The canonical SMILES for 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride is C[N+]1([O-])CCCCC1C=O.Cl.Cl.Cl.
What is the InChIKey of 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride?
The InChIKey is SEPAYBKLVARDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.3ClH/c1-8(10)5-3-2-4-7(8)6-9;;;/h6-7H,2-5H2,1H3;3*1H.
What are the key properties of 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride?
1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride has a molecular weight of 252.57 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-oxidopiperidin-1-ium-2-carbaldehyde;trihydrochloride is sourced from PubChem (CID 173156842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).