2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide

C15H23BrN2O2 — CID 24842935

IUPAC2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide
SMILESC[N+]1(CCCNC2=CC(=O)C=CC2=O)CCCCC1.[Br-]
InChIInChI=1S/C15H22N2O2.BrH/c1-17(9-3-2-4-10-17)11-5-8-16-14-12-13(18)6-7-15(14)19;/h6-7,12H,2-5,8-11H2,1H3;1H
InChIKeyONIAOSNSYOBYIH-UHFFFAOYSA-N
MW343.27 g/mol
LogP-1.81
Rot. Bonds5

About 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide

2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide (PubChem CID 24842935) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide.

Molecular Properties

Compound Name2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide
PubChem CID24842935
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide
SMILESC[N+]1(CCCNC2=CC(=O)C=CC2=O)CCCCC1.[Br-]
InChIInChI=1S/C15H22N2O2.BrH/c1-17(9-3-2-4-10-17)11-5-8-16-14-12-13(18)6-7-15(14)19;/h6-7,12H,2-5,8-11H2,1H3;1H
InChIKeyONIAOSNSYOBYIH-UHFFFAOYSA-N
XLogP-1.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,5-Bis(butylamino)cyclohexa-2,5-diene-1,4-dione
CID 233566
N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]acetamide
CID 137634599
2,5-Bis(pentylamino)cyclohexa-2,5-diene-1,4-dione
CID 67826281
p-Benzoquinone, 2-((4-(diethylamino)butyl)amino)-5-(methylamino)-
CID 3063568
p-Benzoquinone, 2,5-bis((5-(diethylamino)pentyl)amino)-
CID 16206240
2,5-Bis(hexylamino)cyclohexa-2,5-diene-1,4-dione
CID 21238371
Ammonium, (p-benzoquinon-2,5-ylenebis(iminotrimethylene))bis(butyldiethyl-, dibromide
CID 52116
2-Piperazin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 57064702
2-[[4-(Dimethylamino)cyclohexyl]amino]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 54604934
Butyl-[3-[[4-[3-[butyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium
CID 52117
2-((3-Piperidinopropyl)amino)-p-benzoquinone
CID 352994
2-((4-(Diethylamino)butyl)amino)-p-benzoquinone
CID 16206518

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide?
The IUPAC name of 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide (CID 24842935) is 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide.
What is the SMILES notation for 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide?
The canonical SMILES for 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide is C[N+]1(CCCNC2=CC(=O)C=CC2=O)CCCCC1.[Br-].
What is the InChIKey of 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide?
The InChIKey is ONIAOSNSYOBYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.BrH/c1-17(9-3-2-4-10-17)11-5-8-16-14-12-13(18)6-7-15(14)19;/h6-7,12H,2-5,8-11H2,1H3;1H.
What are the key properties of 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide?
2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide has a molecular weight of 343.27 g/mol, XLogP of -1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpiperidin-1-ium-1-yl)propylamino]cyclohexa-2,5-diene-1,4-dione bromide is sourced from PubChem (CID 24842935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).