2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid

C6H12N2O6S2 — CID 141259723

IUPAC2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid
SMILESO=S(=O)(O)CC(CS(=O)(=O)O)C1=NCCN1
InChIInChI=1S/C6H12N2O6S2/c9-15(10,11)3-5(4-16(12,13)14)6-7-1-2-8-6/h5H,1-4H2,(H,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyZBJKZCJPTNJRHH-UHFFFAOYSA-N
MW272.30 g/mol
LogP-1.62
Rot. Bonds5

About 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid

2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid (PubChem CID 141259723) has the molecular formula C6H12N2O6S2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid
PubChem CID141259723
Molecular FormulaC6H12N2O6S2
Molecular Weight272.30 g/mol
Exact Mass272.01
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid
SMILESO=S(=O)(O)CC(CS(=O)(=O)O)C1=NCCN1
InChIInChI=1S/C6H12N2O6S2/c9-15(10,11)3-5(4-16(12,13)14)6-7-1-2-8-6/h5H,1-4H2,(H,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyZBJKZCJPTNJRHH-UHFFFAOYSA-N
XLogP-1.62
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid (CID 141259723) is 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid is O=S(=O)(O)CC(CS(=O)(=O)O)C1=NCCN1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid?
The InChIKey is ZBJKZCJPTNJRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S2/c9-15(10,11)3-5(4-16(12,13)14)6-7-1-2-8-6/h5H,1-4H2,(H,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid?
2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid has a molecular weight of 272.30 g/mol, XLogP of -1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-yl)propane-1,3-disulfonic acid is sourced from PubChem (CID 141259723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).