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

C6H14N4O4S — CID 21197189

IUPACbis(4,5-dihydro-1H-imidazol-1-ium);sulfate
SMILESC1=NCC[NH2+]1.C1=NCC[NH2+]1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H6N2.H2O4S/c2*1-2-5-3-4-1;1-5(2,3)4/h2*3H,1-2H2,(H,4,5);(H2,1,2,3,4)
InChIKeyVUIGSPHRNLLMHD-UHFFFAOYSA-N
MW238.27 g/mol
LogP-4.15
Rot. Bonds

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

bis(4,5-dihydro-1H-imidazol-1-ium);sulfate (PubChem CID 21197189) has the molecular formula C6H14N4O4S and a molecular weight of 238.27 g/mol. Its IUPAC name is bis(4,5-dihydro-1H-imidazol-1-ium);sulfate.

Molecular Properties

Compound Namebis(4,5-dihydro-1H-imidazol-1-ium);sulfate
PubChem CID21197189
Molecular FormulaC6H14N4O4S
Molecular Weight238.27 g/mol
Exact Mass238.07
IUPAC Namebis(4,5-dihydro-1H-imidazol-1-ium);sulfate
SMILESC1=NCC[NH2+]1.C1=NCC[NH2+]1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H6N2.H2O4S/c2*1-2-5-3-4-1;1-5(2,3)4/h2*3H,1-2H2,(H,4,5);(H2,1,2,3,4)
InChIKeyVUIGSPHRNLLMHD-UHFFFAOYSA-N
XLogP-4.15
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-4.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Imidazolinium methyl sulfate
CID 57451944
Imidazolinium sulfonate
CID 129855606
1H-Imidazole, 4,5-dihydro-, sulfate (1:1)
CID 287254
4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21924951
N-(4,5-dihydroimidazol-1-ylsulfonyl)-4,5-dihydroimidazole-1-sulfonamide
CID 70845317
4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
CID 87073817
4,5-dihydro-1H-imidazole;dimethyl sulfate
CID 87481178
bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate
CID 87494178
bis(4,5-dihydro-1H-imidazol-1-ium-1-yl) sulfate dichloride
CID 87891328
4,5-dihydro-1H-imidazol-1-ium;methoxy sulfate
CID 140446944
1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
CID 141077510
sodium;4,5-dihydro-1H-imidazole;methyl sulfate
CID 145806028

Frequently Asked Questions

What is the IUPAC name of bis(4,5-dihydro-1H-imidazol-1-ium);sulfate?
The IUPAC name of bis(4,5-dihydro-1H-imidazol-1-ium);sulfate (CID 21197189) is bis(4,5-dihydro-1H-imidazol-1-ium);sulfate.
What is the SMILES notation for bis(4,5-dihydro-1H-imidazol-1-ium);sulfate?
The canonical SMILES for bis(4,5-dihydro-1H-imidazol-1-ium);sulfate is C1=NCC[NH2+]1.C1=NCC[NH2+]1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(4,5-dihydro-1H-imidazol-1-ium);sulfate?
The InChIKey is VUIGSPHRNLLMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N2.H2O4S/c2*1-2-5-3-4-1;1-5(2,3)4/h2*3H,1-2H2,(H,4,5);(H2,1,2,3,4).
What are the key properties of bis(4,5-dihydro-1H-imidazol-1-ium);sulfate?
bis(4,5-dihydro-1H-imidazol-1-ium);sulfate has a molecular weight of 238.27 g/mol, XLogP of -4.15, 0 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);sulfate is sourced from PubChem (CID 21197189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).