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

C29H25N9Na2O9S2 — CID 136705234

IUPACdisodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate
SMILESCOc1nc(=Nc2ccc(/C=C/c3ccc(/N=c4/[nH]c(OC)n/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(OC)[nH]1.[Na+].[Na+]
InChIInChI=1S/C29H27N9O9S2.2Na/c1-45-27-34-24(30-19-7-5-4-6-8-19)33-25(35-27)31-20-13-11-17(22(15-20)48(39,40)41)9-10-18-12-14-21(16-23(18)49(42,43)44)32-26-36-28(46-2)38-29(37-26)47-3;;/h4-16H,1-3H3,(H,39,40,41)(H,42,43,44)(H,32,36,37,38)(H2,30,31,33,34,35);;/q;2*+1/p-2/b10-9+;;
InChIKeyYAPPXENTMDFDCS-TTWKNDKESA-L
MW753.69 g/mol
LogP-4.43
Rot. Bonds10

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

disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate (PubChem CID 136705234) has the molecular formula C29H25N9Na2O9S2 and a molecular weight of 753.69 g/mol. Its IUPAC name is disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate
PubChem CID136705234
Molecular FormulaC29H25N9Na2O9S2
Molecular Weight753.69 g/mol
Exact Mass753.10
IUPAC Namedisodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate
SMILESCOc1nc(=Nc2ccc(/C=C/c3ccc(/N=c4/[nH]c(OC)n/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(OC)[nH]1.[Na+].[Na+]
InChIInChI=1S/C29H27N9O9S2.2Na/c1-45-27-34-24(30-19-7-5-4-6-8-19)33-25(35-27)31-20-13-11-17(22(15-20)48(39,40)41)9-10-18-12-14-21(16-23(18)49(42,43)44)32-26-36-28(46-2)38-29(37-26)47-3;;/h4-16H,1-3H3,(H,39,40,41)(H,42,43,44)(H,32,36,37,38)(H2,30,31,33,34,35);;/q;2*+1/p-2/b10-9+;;
InChIKeyYAPPXENTMDFDCS-TTWKNDKESA-L
XLogP-4.43
TPSA265.21 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.69
LogP ≤ 5-4.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate?
The IUPAC name of disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate (CID 136705234) is disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate.
What is the SMILES notation for disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate?
The canonical SMILES for disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate is COc1nc(=Nc2ccc(/C=C/c3ccc(/N=c4/[nH]c(OC)n/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(OC)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate?
The InChIKey is YAPPXENTMDFDCS-TTWKNDKESA-L. The full InChI is InChI=1S/C29H27N9O9S2.2Na/c1-45-27-34-24(30-19-7-5-4-6-8-19)33-25(35-27)31-20-13-11-17(22(15-20)48(39,40)41)9-10-18-12-14-21(16-23(18)49(42,43)44)32-26-36-28(46-2)38-29(37-26)47-3;;/h4-16H,1-3H3,(H,39,40,41)(H,42,43,44)(H,32,36,37,38)(H2,30,31,33,34,35);;/q;2*+1/p-2/b10-9+;;.
What are the key properties of disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate?
disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate has a molecular weight of 753.69 g/mol, XLogP of -4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate is sourced from PubChem (CID 136705234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).