[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate

C26H25ClN4O3S — CID 24897559

About [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate

[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate (PubChem CID 24897559) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate.

Molecular Properties

• Compound Name: [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate
• PubChem CID: 24897559
• Molecular Formula: C26H25ClN4O3S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.13
• IUPAC Name: [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate
• SMILES: CC(C)S(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)N=C(N)N3CCN=C32)cc1
• InChI: InChI=1S/C26H25ClN4O3S/c1-17(2)35(32,33)34-23-11-9-20(10-12-23)26(24-29-13-14-31(24)25(28)30-26)21-7-3-5-18(15-21)19-6-4-8-22(27)16-19/h3-12,15-17H,13-14H2,1-2H3,(H2,28,30)
• InChIKey: YPFYBWPPBYOOJD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate?

The IUPAC name of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate (CID 24897559) is [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate.

What is the SMILES notation for [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate?

The canonical SMILES for [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)N=C(N)N3CCN=C32)cc1.

What is the InChIKey of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate?

The InChIKey is YPFYBWPPBYOOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c1-17(2)35(32,33)34-23-11-9-20(10-12-23)26(24-29-13-14-31(24)25(28)30-26)21-7-3-5-18(15-21)19-6-4-8-22(27)16-19/h3-12,15-17H,13-14H2,1-2H3,(H2,28,30).

What are the key properties of [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate?

[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate has a molecular weight of 509.03 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 24897559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).