disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C42H42N12Na2O8S2 — CID 139698298

IUPACdisodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1ccc(NN(c2ccc(C=Cc3ccc(N(Nc4ccc(C)cc4)c4ncnc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c2ncnc(N3CCOCC3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C42H44N12O8S2.2Na/c1-29-3-11-33(12-4-29)49-53(41-45-27-43-39(47-41)51-17-21-61-22-18-51)35-15-9-31(37(25-35)63(55,56)57)7-8-32-10-16-36(26-38(32)64(58,59)60)54(50-34-13-5-30(2)6-14-34)42-46-28-44-40(48-42)52-19-23-62-24-20-52;;/h3-16,25-28,49-50H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2
InChIKeyJQOSFACUTIBTFR-UHFFFAOYSA-L
MW952.99 g/mol
LogP-1.34
Rot. Bonds14

About disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 139698298) has the molecular formula C42H42N12Na2O8S2 and a molecular weight of 952.99 g/mol. Its IUPAC name is disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID139698298
Molecular FormulaC42H42N12Na2O8S2
Molecular Weight952.99 g/mol
Exact Mass952.25
IUPAC Namedisodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCc1ccc(NN(c2ccc(C=Cc3ccc(N(Nc4ccc(C)cc4)c4ncnc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c2ncnc(N3CCOCC3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C42H44N12O8S2.2Na/c1-29-3-11-33(12-4-29)49-53(41-45-27-43-39(47-41)51-17-21-61-22-18-51)35-15-9-31(37(25-35)63(55,56)57)7-8-32-10-16-36(26-38(32)64(58,59)60)54(50-34-13-5-30(2)6-14-34)42-46-28-44-40(48-42)52-19-23-62-24-20-52;;/h3-16,25-28,49-50H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2
InChIKeyJQOSFACUTIBTFR-UHFFFAOYSA-L
XLogP-1.34
TPSA247.22 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.99
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 139698298) is disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is Cc1ccc(NN(c2ccc(C=Cc3ccc(N(Nc4ccc(C)cc4)c4ncnc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c2ncnc(N3CCOCC3)n2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is JQOSFACUTIBTFR-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H44N12O8S2.2Na/c1-29-3-11-33(12-4-29)49-53(41-45-27-43-39(47-41)51-17-21-61-22-18-51)35-15-9-31(37(25-35)63(55,56)57)7-8-32-10-16-36(26-38(32)64(58,59)60)54(50-34-13-5-30(2)6-14-34)42-46-28-44-40(48-42)52-19-23-62-24-20-52;;/h3-16,25-28,49-50H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60);;/q;2*+1/p-2.
What are the key properties of disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 952.99 g/mol, XLogP of -1.34, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-methylanilino)-(4-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 139698298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).