barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)

C18H24BaN2O12S2 — CID 153409034

IUPACbarium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)
SMILESCc1nc(CS(=O)(=O)[O-])c(CO)c(CO)c1O.Cc1nc(CS(=O)(=O)[O-])c(CO)c(CO)c1O.[Ba+2]
InChIInChI=1S/2C9H13NO6S.Ba/c2*1-5-9(13)7(3-12)6(2-11)8(10-5)4-17(14,15)16;/h2*11-13H,2-4H2,1H3,(H,14,15,16);/q;;+2/p-2
InChIKeyQYYIUGXJKHVNEH-UHFFFAOYSA-L
MW661.85 g/mol
LogP-2.13
Rot. Bonds8

About barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)

barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate) (PubChem CID 153409034) has the molecular formula C18H24BaN2O12S2 and a molecular weight of 661.85 g/mol. Its IUPAC name is barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate).

Molecular Properties

Compound Namebarium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)
PubChem CID153409034
Molecular FormulaC18H24BaN2O12S2
Molecular Weight661.85 g/mol
Exact Mass661.98
IUPAC Namebarium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)
SMILESCc1nc(CS(=O)(=O)[O-])c(CO)c(CO)c1O.Cc1nc(CS(=O)(=O)[O-])c(CO)c(CO)c1O.[Ba+2]
InChIInChI=1S/2C9H13NO6S.Ba/c2*1-5-9(13)7(3-12)6(2-11)8(10-5)4-17(14,15)16;/h2*11-13H,2-4H2,1H3,(H,14,15,16);/q;;+2/p-2
InChIKeyQYYIUGXJKHVNEH-UHFFFAOYSA-L
XLogP-2.13
TPSA261.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate) with MolForge

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Related Compounds

3-Pyridinemethanol, 4,4'-dithiodimethylenebis(5-hydroxy-6-methyl-, dihydrochloride
CID 3057344
4-[[[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 437797
Pyridoxin-4-disulfid dihydrochlorid
CID 24201786
2-Methyl-3-hydroxy-4-mercaptomethyl-5-hydroxymethyl-6-vinylpyridine
CID 20263931
5-(Hydroxymethyl)-2,6-dimethyl-4-(sulfanylmethyl)pyridin-3-ol;hydrochloride
CID 20330499
5-(Hydroxymethyl)-2,6-dimethyl-4-(sulfanylmethyl)pyridin-3-ol
CID 20330500
6-Ethoxy-5-[[[2-ethoxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20330515
4,5-Bis(hydroxymethyl)-2,6-dimethylpyridin-3-ol
CID 23422600
5-[[[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol;methanesulfonic acid
CID 25032469
Bis[4-(hydroxymethyl)-2-methyl-5-(sulfanylmethyl)-3-pyridinyl] ethane-1,2-disulfonate
CID 57255850
6-[[[5-Hydroxy-4-(hydroxymethyl)-6-methyl-2-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
CID 87718103
[5-Hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonic acid
CID 142522270

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)?
The IUPAC name of barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate) (CID 153409034) is barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate).
What is the SMILES notation for barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)?
The canonical SMILES for barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate) is Cc1nc(CS(=O)(=O)[O-])c(CO)c(CO)c1O.Cc1nc(CS(=O)(=O)[O-])c(CO)c(CO)c1O.[Ba+2].
What is the InChIKey of barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)?
The InChIKey is QYYIUGXJKHVNEH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13NO6S.Ba/c2*1-5-9(13)7(3-12)6(2-11)8(10-5)4-17(14,15)16;/h2*11-13H,2-4H2,1H3,(H,14,15,16);/q;;+2/p-2.
What are the key properties of barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)?
barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate) has a molecular weight of 661.85 g/mol, XLogP of -2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate) is sourced from PubChem (CID 153409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).