bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate

C40H38N4O10S2 — CID 155659657

About bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate

bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (PubChem CID 155659657) has the molecular formula C40H38N4O10S2 and a molecular weight of 798.90 g/mol. Its IUPAC name is bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
• PubChem CID: 155659657
• Molecular Formula: C40H38N4O10S2
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.20
• IUPAC Name: bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
• SMILES: C=C(C)COc1cccc(NC(=O)Nc2cccc(OS(=O)(=O)c3cccc(S(=O)(=O)Oc4cccc(NC(=O)Nc5cccc(OCC(=C)C)c5)c4)c3)c2)c1
• InChI: InChI=1S/C40H38N4O10S2/c1-27(2)25-51-33-14-5-10-29(20-33)41-39(45)43-31-12-7-16-35(22-31)53-55(47,48)37-18-9-19-38(24-37)56(49,50)54-36-17-8-13-32(23-36)44-40(46)42-30-11-6-15-34(21-30)52-26-28(3)4/h5-24H,1,3,25-26H2,2,4H3,(H2,41,43,45)(H2,42,44,46)
• InChIKey: WCWUCKMNTCABJH-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.90
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?

The IUPAC name of bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (CID 155659657) is bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.

What is the SMILES notation for bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?

The canonical SMILES for bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is C=C(C)COc1cccc(NC(=O)Nc2cccc(OS(=O)(=O)c3cccc(S(=O)(=O)Oc4cccc(NC(=O)Nc5cccc(OCC(=C)C)c5)c4)c3)c2)c1.

What is the InChIKey of bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?

The InChIKey is WCWUCKMNTCABJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O10S2/c1-27(2)25-51-33-14-5-10-29(20-33)41-39(45)43-31-12-7-16-35(22-31)53-55(47,48)37-18-9-19-38(24-37)56(49,50)54-36-17-8-13-32(23-36)44-40(46)42-30-11-6-15-34(21-30)52-26-28(3)4/h5-24H,1,3,25-26H2,2,4H3,(H2,41,43,45)(H2,42,44,46).

What are the key properties of bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?

bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate has a molecular weight of 798.90 g/mol, XLogP of 8.42, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is sourced from PubChem (CID 155659657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).