disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate

C33H28N12Na2O7S2 — CID 136898603

IUPACdisodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate
SMILES[H]/N=c1\[nH]/c(=N/c2ccc(/C=C/c3ccc(/N=c4\[nH]c(Nc5ccc(OC)cc5)n/c(=N\[H])[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na+].[Na+]
InChIInChI=1S/C33H30N12O7S2.2Na/c1-52-25-15-13-22(14-16-25)37-31-41-29(35)43-33(45-31)39-24-12-10-20(27(18-24)54(49,50)51)8-7-19-9-11-23(17-26(19)53(46,47)48)38-32-42-28(34)40-30(44-32)36-21-5-3-2-4-6-21;;/h2-18H,1H3,(H,46,47,48)(H,49,50,51)(H4,34,36,38,40,42,44)(H4,35,37,39,41,43,45);;/q;2*+1/p-2/b8-7+;;
InChIKeyVGGAWDVUYODLDY-MIIBGCIDSA-L
MW814.78 g/mol
LogP-3.88
Rot. Bonds10

About disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate

disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate (PubChem CID 136898603) has the molecular formula C33H28N12Na2O7S2 and a molecular weight of 814.78 g/mol. Its IUPAC name is disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate
PubChem CID136898603
Molecular FormulaC33H28N12Na2O7S2
Molecular Weight814.78 g/mol
Exact Mass814.14
IUPAC Namedisodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate
SMILES[H]/N=c1\[nH]/c(=N/c2ccc(/C=C/c3ccc(/N=c4\[nH]c(Nc5ccc(OC)cc5)n/c(=N\[H])[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na+].[Na+]
InChIInChI=1S/C33H30N12O7S2.2Na/c1-52-25-15-13-22(14-16-25)37-31-41-29(35)43-33(45-31)39-24-12-10-20(27(18-24)54(49,50)51)8-7-19-9-11-23(17-26(19)53(46,47)48)38-32-42-28(34)40-30(44-32)36-21-5-3-2-4-6-21;;/h2-18H,1H3,(H,46,47,48)(H,49,50,51)(H4,34,36,38,40,42,44)(H4,35,37,39,41,43,45);;/q;2*+1/p-2/b8-7+;;
InChIKeyVGGAWDVUYODLDY-MIIBGCIDSA-L
XLogP-3.88
TPSA312.28 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.78
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate?
The IUPAC name of disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate (CID 136898603) is disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate.
What is the SMILES notation for disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate?
The canonical SMILES for disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate is [H]/N=c1\[nH]/c(=N/c2ccc(/C=C/c3ccc(/N=c4\[nH]c(Nc5ccc(OC)cc5)n/c(=N\[H])[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]/c(=N/c2ccccc2)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate?
The InChIKey is VGGAWDVUYODLDY-MIIBGCIDSA-L. The full InChI is InChI=1S/C33H30N12O7S2.2Na/c1-52-25-15-13-22(14-16-25)37-31-41-29(35)43-33(45-31)39-24-12-10-20(27(18-24)54(49,50)51)8-7-19-9-11-23(17-26(19)53(46,47)48)38-32-42-28(34)40-30(44-32)36-21-5-3-2-4-6-21;;/h2-18H,1H3,(H,46,47,48)(H,49,50,51)(H4,34,36,38,40,42,44)(H4,35,37,39,41,43,45);;/q;2*+1/p-2/b8-7+;;.
What are the key properties of disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate?
disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate has a molecular weight of 814.78 g/mol, XLogP of -3.88, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-2-[4-[[4-imino-6-(4-methoxyanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonate is sourced from PubChem (CID 136898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).