disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C22H12Cl4N6Na2O6S2 — CID 132820329

IUPACdisodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(Nc2cc(Cl)nc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H14Cl4N6O6S2.2Na/c23-17-9-18(24)31-22(30-17)28-14-6-4-12(16(8-14)40(36,37)38)2-1-11-3-5-13(7-15(11)39(33,34)35)27-20-10-19(25)29-21(26)32-20;;/h1-10H,(H,27,29,32)(H,28,30,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1+;;
InChIKeyXBEDKCLTLJYZHM-SEPHDYHBSA-L
MW708.30 g/mol
LogP-0.65
Rot. Bonds8

About disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 132820329) has the molecular formula C22H12Cl4N6Na2O6S2 and a molecular weight of 708.30 g/mol. Its IUPAC name is disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID132820329
Molecular FormulaC22H12Cl4N6Na2O6S2
Molecular Weight708.30 g/mol
Exact Mass705.88
IUPAC Namedisodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cc(Nc2cc(Cl)nc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H14Cl4N6O6S2.2Na/c23-17-9-18(24)31-22(30-17)28-14-6-4-12(16(8-14)40(36,37)38)2-1-11-3-5-13(7-15(11)39(33,34)35)27-20-10-19(25)29-21(26)32-20;;/h1-10H,(H,27,29,32)(H,28,30,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1+;;
InChIKeyXBEDKCLTLJYZHM-SEPHDYHBSA-L
XLogP-0.65
TPSA190.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium;5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 15375405
disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 159105671
disodium;5-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-ethyl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 100935828
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
disodium;5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 87353089
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
hexasodium;5-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 165359863
sodium;2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]benzenesulfonate;hydride;hydron
CID 173063207
potassium;5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonate;hydride;hydron
CID 173063205
5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate
CID 71598163
disodium;5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate
CID 58912187

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 132820329) is disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(Nc2cc(Cl)nc(Cl)n2)ccc1/C=C/c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is XBEDKCLTLJYZHM-SEPHDYHBSA-L. The full InChI is InChI=1S/C22H14Cl4N6O6S2.2Na/c23-17-9-18(24)31-22(30-17)28-14-6-4-12(16(8-14)40(36,37)38)2-1-11-3-5-13(7-15(11)39(33,34)35)27-20-10-19(25)29-21(26)32-20;;/h1-10H,(H,27,29,32)(H,28,30,31)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b2-1+;;.
What are the key properties of disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 708.30 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(2,6-dichloropyrimidin-4-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 132820329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).