barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate

C10H8BaCl2N2O8S2 — CID 173429899

IUPACbarium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate
SMILES[Ba+2].[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.Ba.2ClO3/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;2*2-1(3)4/h1-8H;;;/q;+2;2*-1
InChIKeyIFQLNTOFLSNOTG-UHFFFAOYSA-N
MW556.55 g/mol
LogP-5.76
Rot. Bonds3

About barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate

barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate (PubChem CID 173429899) has the molecular formula C10H8BaCl2N2O8S2 and a molecular weight of 556.55 g/mol. Its IUPAC name is barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate.

Molecular Properties

Compound Namebarium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate
PubChem CID173429899
Molecular FormulaC10H8BaCl2N2O8S2
Molecular Weight556.55 g/mol
Exact Mass555.82
IUPAC Namebarium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate
SMILES[Ba+2].[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].[O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2S2.Ba.2ClO3/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;2*2-1(3)4/h1-8H;;;/q;+2;2*-1
InChIKeyIFQLNTOFLSNOTG-UHFFFAOYSA-N
XLogP-5.76
TPSA192.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 5-5.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate?
The IUPAC name of barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate (CID 173429899) is barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate.
What is the SMILES notation for barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate?
The canonical SMILES for barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate is [Ba+2].[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].
What is the InChIKey of barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate?
The InChIKey is IFQLNTOFLSNOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2.Ba.2ClO3/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14;;2*2-1(3)4/h1-8H;;;/q;+2;2*-1.
What are the key properties of barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate?
barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate has a molecular weight of 556.55 g/mol, XLogP of -5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;dichlorate is sourced from PubChem (CID 173429899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).