(3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium

C17H24N2O6+2 — CID 155639518

IUPAC(3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium
SMILESC[NH+](CCC[NH+](C)Cc1occc(=O)c1O)Cc1occc(=O)c1O
InChIInChI=1S/C17H22N2O6/c1-18(10-14-16(22)12(20)4-8-24-14)6-3-7-19(2)11-15-17(23)13(21)5-9-25-15/h4-5,8-9,22-23H,3,6-7,10-11H2,1-2H3/p+2
InChIKeyKDIGXHXSZYOATH-UHFFFAOYSA-P
MW352.39 g/mol
LogP-1.88
Rot. Bonds8

About (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium

(3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium (PubChem CID 155639518) has the molecular formula C17H24N2O6+2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium.

Molecular Properties

Compound Name(3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium
PubChem CID155639518
Molecular FormulaC17H24N2O6+2
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium
SMILESC[NH+](CCC[NH+](C)Cc1occc(=O)c1O)Cc1occc(=O)c1O
InChIInChI=1S/C17H22N2O6/c1-18(10-14-16(22)12(20)4-8-24-14)6-3-7-19(2)11-15-17(23)13(21)5-9-25-15/h4-5,8-9,22-23H,3,6-7,10-11H2,1-2H3/p+2
InChIKeyKDIGXHXSZYOATH-UHFFFAOYSA-P
XLogP-1.88
TPSA109.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium?
The IUPAC name of (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium (CID 155639518) is (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium.
What is the SMILES notation for (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium?
The canonical SMILES for (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium is C[NH+](CCC[NH+](C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.
What is the InChIKey of (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium?
The InChIKey is KDIGXHXSZYOATH-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H22N2O6/c1-18(10-14-16(22)12(20)4-8-24-14)6-3-7-19(2)11-15-17(23)13(21)5-9-25-15/h4-5,8-9,22-23H,3,6-7,10-11H2,1-2H3/p+2.
What are the key properties of (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium?
(3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium has a molecular weight of 352.39 g/mol, XLogP of -1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium is sourced from PubChem (CID 155639518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).