1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride

C20H30Cl2N2O2 — CID 88739178

IUPAC1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride
SMILESC[N+]1(Cc2ccc(C[N+]3(C)CCC(=O)CC3)cc2)CCC(=O)CC1.[Cl-].[Cl-]
InChIInChI=1S/C20H30N2O2.2ClH/c1-21(11-7-19(23)8-12-21)15-17-3-5-18(6-4-17)16-22(2)13-9-20(24)10-14-22;;/h3-6H,7-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyZUHRWOJETIUWJE-UHFFFAOYSA-L
MW401.38 g/mol
LogP-3.69
Rot. Bonds4

About 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride

1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride (PubChem CID 88739178) has the molecular formula C20H30Cl2N2O2 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride.

Molecular Properties

Compound Name1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride
PubChem CID88739178
Molecular FormulaC20H30Cl2N2O2
Molecular Weight401.38 g/mol
Exact Mass400.17
IUPAC Name1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride
SMILESC[N+]1(Cc2ccc(C[N+]3(C)CCC(=O)CC3)cc2)CCC(=O)CC1.[Cl-].[Cl-]
InChIInChI=1S/C20H30N2O2.2ClH/c1-21(11-7-19(23)8-12-21)15-17-3-5-18(6-4-17)16-22(2)13-9-20(24)10-14-22;;/h3-6H,7-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyZUHRWOJETIUWJE-UHFFFAOYSA-L
XLogP-3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-3.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride?
The IUPAC name of 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride (CID 88739178) is 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride.
What is the SMILES notation for 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride?
The canonical SMILES for 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride is C[N+]1(Cc2ccc(C[N+]3(C)CCC(=O)CC3)cc2)CCC(=O)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride?
The InChIKey is ZUHRWOJETIUWJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2O2.2ClH/c1-21(11-7-19(23)8-12-21)15-17-3-5-18(6-4-17)16-22(2)13-9-20(24)10-14-22;;/h3-6H,7-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride?
1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride has a molecular weight of 401.38 g/mol, XLogP of -3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[4-[(1-methyl-4-oxopiperidin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-1-ium-4-one dichloride is sourced from PubChem (CID 88739178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).