bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate

C7H16N4O4S — CID 87494178

IUPACbis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate
SMILESC1=NCCN1.C1=NCCN1.COS(=O)(=O)O
InChIInChI=1S/2C3H6N2.CH4O4S/c2*1-2-5-3-4-1;1-5-6(2,3)4/h2*3H,1-2H2,(H,4,5);1H3,(H,2,3,4)
InChIKeyLRXBAJGYUYHAON-UHFFFAOYSA-N
MW252.30 g/mol
LogP-1.33
Rot. Bonds1

About bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate

bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate (PubChem CID 87494178) has the molecular formula C7H16N4O4S and a molecular weight of 252.30 g/mol. Its IUPAC name is bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate.

Molecular Properties

Compound Namebis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate
PubChem CID87494178
Molecular FormulaC7H16N4O4S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC Namebis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate
SMILESC1=NCCN1.C1=NCCN1.COS(=O)(=O)O
InChIInChI=1S/2C3H6N2.CH4O4S/c2*1-2-5-3-4-1;1-5-6(2,3)4/h2*3H,1-2H2,(H,4,5);1H3,(H,2,3,4)
InChIKeyLRXBAJGYUYHAON-UHFFFAOYSA-N
XLogP-1.33
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 21197189
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4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21924951
diethyl sulfate;4,5-dihydro-1H-imidazole
CID 87481147
4,5-dihydro-1H-imidazole;dimethyl sulfate
CID 87481178
sodium;4,5-dihydro-1H-imidazole;ethyl hydrogen sulfate
CID 87972148
2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanamine;methyl sulfate
CID 88161668
3-ethyl-4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 88174645
4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
CID 88418476
2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
CID 88712475
4,5-dihydro-1H-imidazol-1-ium;methoxy sulfate
CID 140446944

Frequently Asked Questions

What is the IUPAC name of bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate?
The IUPAC name of bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate (CID 87494178) is bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate.
What is the SMILES notation for bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate?
The canonical SMILES for bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate is C1=NCCN1.C1=NCCN1.COS(=O)(=O)O.
What is the InChIKey of bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate?
The InChIKey is LRXBAJGYUYHAON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N2.CH4O4S/c2*1-2-5-3-4-1;1-5-6(2,3)4/h2*3H,1-2H2,(H,4,5);1H3,(H,2,3,4).
What are the key properties of bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate?
bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate has a molecular weight of 252.30 g/mol, XLogP of -1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate is sourced from PubChem (CID 87494178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).