disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate

C40H38N12Na2O8S2 — CID 87429171

About disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate

disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate (PubChem CID 87429171) has the molecular formula C40H38N12Na2O8S2 and a molecular weight of 924.93 g/mol. Its IUPAC name is disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate.

Molecular Properties

• Compound Name: disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate
• PubChem CID: 87429171
• Molecular Formula: C40H38N12Na2O8S2
• Molecular Weight: 924.93 g/mol
• Exact Mass: 924.22
• IUPAC Name: disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate
• SMILES: O=S(=O)([O-])C(=C(c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)S(=O)(=O)[O-])c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C40H40N12O8S2.2Na/c53-61(54,55)33(27-11-15-31(16-12-27)43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-19-23-59-24-20-51)34(62(56,57)58)28-13-17-32(18-14-28)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-21-25-60-26-22-52;;/h1-18H,19-26H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2
• InChIKey: ITGOLZKJQCTOND-UHFFFAOYSA-L
• XLogP: -1.37
• TPSA: 264.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.93
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate?

The IUPAC name of disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate (CID 87429171) is disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate.

What is the SMILES notation for disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate?

The canonical SMILES for disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate is O=S(=O)([O-])C(=C(c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)S(=O)(=O)[O-])c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate?

The InChIKey is ITGOLZKJQCTOND-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H40N12O8S2.2Na/c53-61(54,55)33(27-11-15-31(16-12-27)43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-19-23-59-24-20-51)34(62(56,57)58)28-13-17-32(18-14-28)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-21-25-60-26-22-52;;/h1-18H,19-26H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2.

What are the key properties of disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate?

disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate has a molecular weight of 924.93 g/mol, XLogP of -1.37, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;1,2-bis[4-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]phenyl]ethene-1,2-disulfonate is sourced from PubChem (CID 87429171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).