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

C34H28N10Na2O8S2 — CID 170839383

IUPACdisodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCOc1n/c(=N\c2ccccc2)[nH]/c(=N\c2ccc(C=Cc3ccc(/N=c4/[nH]c(OC)n/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+]
InChIInChI=1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2
InChIKeyBDYOOAPDMVGPIQ-UHFFFAOYSA-L
MW814.77 g/mol
LogP-3.28
Rot. Bonds10

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

disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 170839383) has the molecular formula C34H28N10Na2O8S2 and a molecular weight of 814.77 g/mol. Its IUPAC name is disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID170839383
Molecular FormulaC34H28N10Na2O8S2
Molecular Weight814.77 g/mol
Exact Mass814.13
IUPAC Namedisodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCOc1n/c(=N\c2ccccc2)[nH]/c(=N\c2ccc(C=Cc3ccc(/N=c4/[nH]c(OC)n/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+]
InChIInChI=1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2
InChIKeyBDYOOAPDMVGPIQ-UHFFFAOYSA-L
XLogP-3.28
TPSA271.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.77
LogP ≤ 5-3.28
H-Bond Donors ≤ 54
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;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 170839383) is disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is COc1n/c(=N\c2ccccc2)[nH]/c(=N\c2ccc(C=Cc3ccc(/N=c4/[nH]c(OC)n/c(=N\c5ccccc5)[nH]4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)[nH]1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is BDYOOAPDMVGPIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2.
What are the key properties of disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 814.77 g/mol, XLogP of -3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 170839383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).