disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C34H30N12Na2O6S2 — CID 6439960

IUPACdisodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;/q;2*+1/p-2/b14-13+;;
InChIKeyKQIXHGNMGGYJAC-QDBORUFSSA-L
MW812.81 g/mol
LogP-0.90
Rot. Bonds14

About disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 6439960) has the molecular formula C34H30N12Na2O6S2 and a molecular weight of 812.81 g/mol. Its IUPAC name is disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID6439960
Molecular FormulaC34H30N12Na2O6S2
Molecular Weight812.81 g/mol
Exact Mass812.16
IUPAC Namedisodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;/q;2*+1/p-2/b14-13+;;
InChIKeyKQIXHGNMGGYJAC-QDBORUFSSA-L
XLogP-0.90
TPSA263.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.81
LogP ≤ 5-0.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Related Compounds

CID 6850780
CID 6850780
CID 27677
CID 27677
CID 6433657
CID 6433657
CID 6433586
CID 6433586
CID 6108780
CID 6108780
CID 16156223
CID 16156223
CID 43030
CID 43030
CID 43031
CID 43031
CID 6434593
CID 6434593
CID 6440859
CID 6440859
CID 16134411
CID 16134411
CID 14422805
CID 14422805

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 6439960) is disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is KQIXHGNMGGYJAC-QDBORUFSSA-L. The full InChI is InChI=1S/C34H32N12O6S2.2Na/c1-35-29-41-31(37-23-9-5-3-6-10-23)45-33(43-29)39-25-17-15-21(27(19-25)53(47,48)49)13-14-22-16-18-26(20-28(22)54(50,51)52)40-34-44-30(36-2)42-32(46-34)38-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,47,48,49)(H,50,51,52)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;/q;2*+1/p-2/b14-13+;;.
What are the key properties of disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 812.81 g/mol, XLogP of -0.90, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 6439960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).