3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate

C8H12Cl2N4O8S2 — CID 24895132

IUPAC3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate
SMILESC[n+]1cc[nH]c1SSc1[nH]cc[n+]1C.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H10N4S2.2ClHO4/c1-11-5-3-9-7(11)13-14-8-10-4-6-12(8)2;2*2-1(3,4)5/h3-6H,1-2H3;2*(H,2,3,4,5)
InChIKeyNPBHAMWGCHKAPF-UHFFFAOYSA-N
MW427.24 g/mol
LogP-8.72
Rot. Bonds3

About 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate

3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate (PubChem CID 24895132) has the molecular formula C8H12Cl2N4O8S2 and a molecular weight of 427.24 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate
PubChem CID24895132
Molecular FormulaC8H12Cl2N4O8S2
Molecular Weight427.24 g/mol
Exact Mass425.95
IUPAC Name3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate
SMILESC[n+]1cc[nH]c1SSc1[nH]cc[n+]1C.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C8H10N4S2.2ClHO4/c1-11-5-3-9-7(11)13-14-8-10-4-6-12(8)2;2*2-1(3,4)5/h3-6H,1-2H3;2*(H,2,3,4,5)
InChIKeyNPBHAMWGCHKAPF-UHFFFAOYSA-N
XLogP-8.72
TPSA223.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 5-8.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate?
The IUPAC name of 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate (CID 24895132) is 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate.
What is the SMILES notation for 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate?
The canonical SMILES for 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate is C[n+]1cc[nH]c1SSc1[nH]cc[n+]1C.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate?
The InChIKey is NPBHAMWGCHKAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2.2ClHO4/c1-11-5-3-9-7(11)13-14-8-10-4-6-12(8)2;2*2-1(3,4)5/h3-6H,1-2H3;2*(H,2,3,4,5).
What are the key properties of 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate?
3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate has a molecular weight of 427.24 g/mol, XLogP of -8.72, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate is sourced from PubChem (CID 24895132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).