decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate

C40H26N12Na10O26S6 — CID 165361767

IUPACdecasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate
SMILESO=C([O-])C[C@H](Nc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N[C@@H](CC(=O)[O-])C(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H36N12O26S6.10Na/c53-31(54)15-25(33(57)58)45-39-49-35(47-37(51-39)43-23-13-21(79(61,62)63)7-9-27(23)81(67,68)69)41-19-5-3-17(29(11-19)83(73,74)75)1-2-18-4-6-20(12-30(18)84(76,77)78)42-36-48-38(52-40(50-36)46-26(34(59)60)16-32(55)56)44-24-14-22(80(64,65)66)8-10-28(24)82(70,71)72;;;;;;;;;;/h1-14,25-26H,15-16H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,41,43,45,47,49,51)(H3,42,44,46,48,50,52);;;;;;;;;;/q;10*+1/p-10/t25-,26-;;;;;;;;;;/m0........../s1
InChIKeyZZTITKPTLINPIO-NJLKRCRZSA-D
MW1513.01 g/mol
LogP-35.99
Rot. Bonds26

About decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate

decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate (PubChem CID 165361767) has the molecular formula C40H26N12Na10O26S6 and a molecular weight of 1513.01 g/mol. Its IUPAC name is decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate.

Molecular Properties

Compound Namedecasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate
PubChem CID165361767
Molecular FormulaC40H26N12Na10O26S6
Molecular Weight1513.01 g/mol
Exact Mass1511.84
IUPAC Namedecasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate
SMILESO=C([O-])C[C@H](Nc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N[C@@H](CC(=O)[O-])C(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H36N12O26S6.10Na/c53-31(54)15-25(33(57)58)45-39-49-35(47-37(51-39)43-23-13-21(79(61,62)63)7-9-27(23)81(67,68)69)41-19-5-3-17(29(11-19)83(73,74)75)1-2-18-4-6-20(12-30(18)84(76,77)78)42-36-48-38(52-40(50-36)46-26(34(59)60)16-32(55)56)44-24-14-22(80(64,65)66)8-10-28(24)82(70,71)72;;;;;;;;;;/h1-14,25-26H,15-16H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,41,43,45,47,49,51)(H3,42,44,46,48,50,52);;;;;;;;;;/q;10*+1/p-10/t25-,26-;;;;;;;;;;/m0........../s1
InChIKeyZZTITKPTLINPIO-NJLKRCRZSA-D
XLogP-35.99
TPSA653.24 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001513.01
LogP ≤ 5-35.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate?
The IUPAC name of decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate (CID 165361767) is decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate.
What is the SMILES notation for decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate?
The canonical SMILES for decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate is O=C([O-])C[C@H](Nc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N[C@@H](CC(=O)[O-])C(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])n1)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate?
The InChIKey is ZZTITKPTLINPIO-NJLKRCRZSA-D. The full InChI is InChI=1S/C40H36N12O26S6.10Na/c53-31(54)15-25(33(57)58)45-39-49-35(47-37(51-39)43-23-13-21(79(61,62)63)7-9-27(23)81(67,68)69)41-19-5-3-17(29(11-19)83(73,74)75)1-2-18-4-6-20(12-30(18)84(76,77)78)42-36-48-38(52-40(50-36)46-26(34(59)60)16-32(55)56)44-24-14-22(80(64,65)66)8-10-28(24)82(70,71)72;;;;;;;;;;/h1-14,25-26H,15-16H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,41,43,45,47,49,51)(H3,42,44,46,48,50,52);;;;;;;;;;/q;10*+1/p-10/t25-,26-;;;;;;;;;;/m0........../s1.
What are the key properties of decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate?
decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate has a molecular weight of 1513.01 g/mol, XLogP of -35.99, 26 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for decasodium;(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxylatoethyl]amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]butanedioate is sourced from PubChem (CID 165361767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).