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

C10H8Cl2N2O8S2Sn — CID 173429888

IUPAC1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate
SMILES[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].[Sn+2]
InChIInChI=1S/C10H8N2O2S2.2ClO3.Sn/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*-1;+2
InChIKeyNYEZTRLTYIHZFE-UHFFFAOYSA-N
MW537.93 g/mol
LogP-5.76
Rot. Bonds3

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

1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate (PubChem CID 173429888) has the molecular formula C10H8Cl2N2O8S2Sn and a molecular weight of 537.93 g/mol. Its IUPAC name is 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate.

Molecular Properties

Compound Name1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate
PubChem CID173429888
Molecular FormulaC10H8Cl2N2O8S2Sn
Molecular Weight537.93 g/mol
Exact Mass537.81
IUPAC Name1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate
SMILES[O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].[Sn+2]
InChIInChI=1S/C10H8N2O2S2.2ClO3.Sn/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*-1;+2
InChIKeyNYEZTRLTYIHZFE-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 ≤ 500537.93
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 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate?
The IUPAC name of 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate (CID 173429888) is 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate.
What is the SMILES notation for 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate?
The canonical SMILES for 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate is [O-][Cl+2]([O-])[O-].[O-][Cl+2]([O-])[O-].[O-][n+]1ccccc1SSc1cccc[n+]1[O-].[Sn+2].
What is the InChIKey of 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate?
The InChIKey is NYEZTRLTYIHZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2.2ClO3.Sn/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*-1;+2.
What are the key properties of 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate?
1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate has a molecular weight of 537.93 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 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium;tin(2+);dichlorate is sourced from PubChem (CID 173429888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).