bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride

C6H12Cl2N4O4S — CID 87891328

IUPACbis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride
SMILESO=S(=O)(O[NH+]1C=NCC1)O[NH+]1C=NCC1.[Cl-].[Cl-]
InChIInChI=1S/C6H10N4O4S.2ClH/c11-15(12,13-9-3-1-7-5-9)14-10-4-2-8-6-10;;/h5-6H,1-4H2;2*1H
InChIKeyUJFPHNQMWBIEDQ-UHFFFAOYSA-N
MW307.16 g/mol
LogP-10.04
Rot. Bonds4

About bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride

bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride (PubChem CID 87891328) has the molecular formula C6H12Cl2N4O4S and a molecular weight of 307.16 g/mol. Its IUPAC name is bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride.

Molecular Properties

Compound Namebis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride
PubChem CID87891328
Molecular FormulaC6H12Cl2N4O4S
Molecular Weight307.16 g/mol
Exact Mass306.00
IUPAC Namebis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride
SMILESO=S(=O)(O[NH+]1C=NCC1)O[NH+]1C=NCC1.[Cl-].[Cl-]
InChIInChI=1S/C6H10N4O4S.2ClH/c11-15(12,13-9-3-1-7-5-9)14-10-4-2-8-6-10;;/h5-6H,1-4H2;2*1H
InChIKeyUJFPHNQMWBIEDQ-UHFFFAOYSA-N
XLogP-10.04
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 5-10.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride?
The IUPAC name of bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride (CID 87891328) is bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride.
What is the SMILES notation for bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride?
The canonical SMILES for bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride is O=S(=O)(O[NH+]1C=NCC1)O[NH+]1C=NCC1.[Cl-].[Cl-].
What is the InChIKey of bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride?
The InChIKey is UJFPHNQMWBIEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O4S.2ClH/c11-15(12,13-9-3-1-7-5-9)14-10-4-2-8-6-10;;/h5-6H,1-4H2;2*1H.
What are the key properties of bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride?
bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride has a molecular weight of 307.16 g/mol, XLogP of -10.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride is sourced from PubChem (CID 87891328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).