disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

C20H22N12Na2O6S2 — CID 57376498

About disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate

disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (PubChem CID 57376498) has the molecular formula C20H22N12Na2O6S2 and a molecular weight of 636.59 g/mol. Its IUPAC name is disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.

Molecular Properties

• Compound Name: disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
• PubChem CID: 57376498
• Molecular Formula: C20H22N12Na2O6S2
• Molecular Weight: 636.59 g/mol
• Exact Mass: 636.10
• IUPAC Name: disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
• SMILES: Nc1nc(N)nc(NC2(Nc3nc(N)nc(N)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C2)n1.[Na+].[Na+]
• InChI: InChI=1S/C20H24N12O6S2.2Na/c21-13-25-14(22)28-17(27-13)31-19(32-18-29-15(23)26-16(24)30-18)9-8-12(7-6-11-4-2-1-3-5-11)20(10-19,39(33,34)35)40(36,37)38;;/h1-9,12H,10H2,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,28,31)(H5,23,24,26,29,30,32);;/q;2*+1/p-2
• InChIKey: JIPMEYVAAAXXPJ-UHFFFAOYSA-L
• XLogP: -7.31
• TPSA: 319.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	-7.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

The IUPAC name of disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate (CID 57376498) is disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate.

What is the SMILES notation for disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

The canonical SMILES for disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is Nc1nc(N)nc(NC2(Nc3nc(N)nc(N)n3)C=CC(C=Cc3ccccc3)C(S(=O)(=O)[O-])(S(=O)(=O)[O-])C2)n1.[Na+].[Na+].

What is the InChIKey of disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

The InChIKey is JIPMEYVAAAXXPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H24N12O6S2.2Na/c21-13-25-14(22)28-17(27-13)31-19(32-18-29-15(23)26-16(24)30-18)9-8-12(7-6-11-4-2-1-3-5-11)20(10-19,39(33,34)35)40(36,37)38;;/h1-9,12H,10H2,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,28,31)(H5,23,24,26,29,30,32);;/q;2*+1/p-2.

What are the key properties of disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate?

disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate has a molecular weight of 636.59 g/mol, XLogP of -7.31, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5,5-bis[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate is sourced from PubChem (CID 57376498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).