2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one

C18H20N2O+2 — CID 140633643

IUPAC2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
SMILESO=C1C(C[NH+]2CC[NH2+]CC2)=Cc2cccc3cccc1c23
InChIInChI=1S/C18H18N2O/c21-18-15(12-20-9-7-19-8-10-20)11-14-5-1-3-13-4-2-6-16(18)17(13)14/h1-6,11,19H,7-10,12H2/p+2
InChIKeyGALPXTLJWMRFRK-UHFFFAOYSA-P
MW280.37 g/mol
LogP-0.12
Rot. Bonds2

About 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one

2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one (PubChem CID 140633643) has the molecular formula C18H20N2O+2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one.

Molecular Properties

Compound Name2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
PubChem CID140633643
Molecular FormulaC18H20N2O+2
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
SMILESO=C1C(C[NH+]2CC[NH2+]CC2)=Cc2cccc3cccc1c23
InChIInChI=1S/C18H18N2O/c21-18-15(12-20-9-7-19-8-10-20)11-14-5-1-3-13-4-2-6-16(18)17(13)14/h1-6,11,19H,7-10,12H2/p+2
InChIKeyGALPXTLJWMRFRK-UHFFFAOYSA-P
XLogP-0.12
TPSA38.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-aminophenalen-1-one
CID 13013288
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
2-methylphenalen-1-one
CID 15695099
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
2-(pent-4-enoxymethyl)phenalen-1-one
CID 142428102
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
CID 142428092
1-(cyclohexylmethyl)acenaphthylene
CID 173091687
2-(2,6-dimethylanilino)phenalen-1-one
CID 101222281
2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
CID 142428073

Frequently Asked Questions

What is the IUPAC name of 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one?
The IUPAC name of 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one (CID 140633643) is 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one.
What is the SMILES notation for 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one?
The canonical SMILES for 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one is O=C1C(C[NH+]2CC[NH2+]CC2)=Cc2cccc3cccc1c23.
What is the InChIKey of 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one?
The InChIKey is GALPXTLJWMRFRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H18N2O/c21-18-15(12-20-9-7-19-8-10-20)11-14-5-1-3-13-4-2-6-16(18)17(13)14/h1-6,11,19H,7-10,12H2/p+2.
What are the key properties of 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one?
2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one has a molecular weight of 280.37 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one is sourced from PubChem (CID 140633643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).