(2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one

C12H21N2O+ — CID 2316372

IUPAC(2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one
SMILESC[NH+]1CCN(/C=C2\CCCCC2=O)CC1
InChIInChI=1S/C12H20N2O/c1-13-6-8-14(9-7-13)10-11-4-2-3-5-12(11)15/h10H,2-9H2,1H3/p+1/b11-10+
InChIKeyLCEQFYQIPKWKAS-ZHACJKMWSA-O
MW209.31 g/mol
LogP-0.16
Rot. Bonds1

About (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one

(2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one (PubChem CID 2316372) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one
PubChem CID2316372
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one
SMILESC[NH+]1CCN(/C=C2\CCCCC2=O)CC1
InChIInChI=1S/C12H20N2O/c1-13-6-8-14(9-7-13)10-11-4-2-3-5-12(11)15/h10H,2-9H2,1H3/p+1/b11-10+
InChIKeyLCEQFYQIPKWKAS-ZHACJKMWSA-O
XLogP-0.16
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one (CID 2316372) is (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one is C[NH+]1CCN(/C=C2\CCCCC2=O)CC1.
What is the InChIKey of (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one?
The InChIKey is LCEQFYQIPKWKAS-ZHACJKMWSA-O. The full InChI is InChI=1S/C12H20N2O/c1-13-6-8-14(9-7-13)10-11-4-2-3-5-12(11)15/h10H,2-9H2,1H3/p+1/b11-10+.
What are the key properties of (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one?
(2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one has a molecular weight of 209.31 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylpiperazin-4-ium-1-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 2316372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).