2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid

C13H22N4O4S — CID 19785366

IUPAC2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid
SMILESCOCCNC1=NCCN1N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H14N4O/c1-6-2-4-7(5-3-6)11(8,9)10;1-11-5-3-9-6-8-2-4-10(6)7/h2-5H,1H3,(H,8,9,10);2-5,7H2,1H3,(H,8,9)
InChIKeyJCTQZMOSROCNAL-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.01
Rot. Bonds4

About 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid

2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid (PubChem CID 19785366) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid
PubChem CID19785366
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Name2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid
SMILESCOCCNC1=NCCN1N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H14N4O/c1-6-2-4-7(5-3-6)11(8,9)10;1-11-5-3-9-6-8-2-4-10(6)7/h2-5H,1H3,(H,8,9,10);2-5,7H2,1H3,(H,8,9)
InChIKeyJCTQZMOSROCNAL-UHFFFAOYSA-N
XLogP0.01
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
4-methyl-N-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzenesulfonamide
CID 120969489
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;tritert-butylphosphane
CID 173086040
1-[2-(3-fluoro-4-methylanilino)-4,5-dihydroimidazol-1-yl]propan-2-one;4-methylbenzenesulfonic acid
CID 13370378
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid (CID 19785366) is 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid is COCCNC1=NCCN1N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid?
The InChIKey is JCTQZMOSROCNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H14N4O/c1-6-2-4-7(5-3-6)11(8,9)10;1-11-5-3-9-6-8-2-4-10(6)7/h2-5H,1H3,(H,8,9,10);2-5,7H2,1H3,(H,8,9).
What are the key properties of 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid?
2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid has a molecular weight of 330.41 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-4,5-dihydroimidazole-1,2-diamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19785366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).