(3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate

C16H26Cl2N2O16 — CID 139092178

IUPAC(3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate
SMILESC[NH+](CC[NH+](C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H20N2O6.2ClHO4.2H2O/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14;2*2-1(3,4)5;;/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3;2*(H,2,3,4,5);2*1H2
InChIKeyHSGOMWBDTKUOEN-UHFFFAOYSA-N
MW573.29 g/mol
LogP-13.43
Rot. Bonds7

About (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate

(3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate (PubChem CID 139092178) has the molecular formula C16H26Cl2N2O16 and a molecular weight of 573.29 g/mol. Its IUPAC name is (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate.

Molecular Properties

Compound Name(3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate
PubChem CID139092178
Molecular FormulaC16H26Cl2N2O16
Molecular Weight573.29 g/mol
Exact Mass572.07
IUPAC Name(3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate
SMILESC[NH+](CC[NH+](C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H20N2O6.2ClHO4.2H2O/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14;2*2-1(3,4)5;;/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3;2*(H,2,3,4,5);2*1H2
InChIKeyHSGOMWBDTKUOEN-UHFFFAOYSA-N
XLogP-13.43
TPSA357.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.29
LogP ≤ 5-13.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Launch Full Analysis

Related Compounds

3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
CID 46215044
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
2,2'-[Ethane-1,2-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 171127135
6,6',6''-(((Nitrilotris(ethane-2,1-diyl))tris(azanediyl))tris(methylene))tris(3-hydroxy-4h-pyran-4-one)
CID 171127204
(3-Hydroxy-6-methyl-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate
CID 168350036
3-Hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46214887
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one
CID 46215214
5-Hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one
CID 57629430
N-[2-[bis[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-4-oxopyran-2-carboxamide
CID 59227357
3-Hydroxy-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyran-4-one
CID 138733386
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride
CID 139347419
(3-Hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium
CID 155639518

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate?
The IUPAC name of (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate (CID 139092178) is (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate.
What is the SMILES notation for (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate?
The canonical SMILES for (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate is C[NH+](CC[NH+](C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate?
The InChIKey is HSGOMWBDTKUOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6.2ClHO4.2H2O/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14;2*2-1(3,4)5;;/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3;2*(H,2,3,4,5);2*1H2.
What are the key properties of (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate?
(3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate has a molecular weight of 573.29 g/mol, XLogP of -13.43, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate is sourced from PubChem (CID 139092178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).