3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one

C12H20N2O4+2 — CID 4745127

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one
SMILESC[NH+]1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C12H18N2O4/c1-13-2-4-14(5-3-13)7-11-12(17)10(16)6-9(8-15)18-11/h6,15,17H,2-5,7-8H2,1H3/p+2
InChIKeyHBWVBIPBALSSJX-UHFFFAOYSA-P
MW256.30 g/mol
LogP-3.25
Rot. Bonds3

About 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one (PubChem CID 4745127) has the molecular formula C12H20N2O4+2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one
PubChem CID4745127
Molecular FormulaC12H20N2O4+2
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one
SMILESC[NH+]1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C12H18N2O4/c1-13-2-4-14(5-3-13)7-11-12(17)10(16)6-9(8-15)18-11/h6,15,17H,2-5,7-8H2,1H3/p+2
InChIKeyHBWVBIPBALSSJX-UHFFFAOYSA-P
XLogP-3.25
TPSA79.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-3.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one (CID 4745127) is 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one is C[NH+]1CC[NH+](Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one?
The InChIKey is HBWVBIPBALSSJX-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H18N2O4/c1-13-2-4-14(5-3-13)7-11-12(17)10(16)6-9(8-15)18-11/h6,15,17H,2-5,7-8H2,1H3/p+2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one has a molecular weight of 256.30 g/mol, XLogP of -3.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperazine-1,4-diium-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 4745127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).