pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate

C39H28F2N15Na5O18S6 — CID 21028796

IUPACpentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate
SMILESNc1c(/N=N/c2cc(Nc3nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2cc(F)nc(F)n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H33F2N15O18S6.5Na/c40-31-18-32(49-36(41)48-31)44-21-6-10-28(75-74-73-57)25(15-21)53-56-35-33(42)27(17-30(34(35)43)79(66,67)68)55-54-26-16-22(7-11-29(26)78(63,64)65)47-39-51-37(50-38(52-39)46-20-2-1-3-24(14-20)77(60,61)62)45-19-4-8-23(9-5-19)76(58,59)13-12-72-80(69,70)71;;;;;/h1-11,14-18,57H,12-13,42-43H2,(H,44,48,49)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,45,46,47,50,51,52);;;;;/q;5*+1/p-5/b55-54+,56-53+;;;;;
InChIKeyRHFPYEQQJBINKM-SYVNQUNHSA-I
MW1340.09 g/mol
LogP-10.88
Rot. Bonds23

About pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate

pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate (PubChem CID 21028796) has the molecular formula C39H28F2N15Na5O18S6 and a molecular weight of 1340.09 g/mol. Its IUPAC name is pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namepentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate
PubChem CID21028796
Molecular FormulaC39H28F2N15Na5O18S6
Molecular Weight1340.09 g/mol
Exact Mass1338.95
IUPAC Namepentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate
SMILESNc1c(/N=N/c2cc(Nc3nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2cc(F)nc(F)n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C39H33F2N15O18S6.5Na/c40-31-18-32(49-36(41)48-31)44-21-6-10-28(75-74-73-57)25(15-21)53-56-35-33(42)27(17-30(34(35)43)79(66,67)68)55-54-26-16-22(7-11-29(26)78(63,64)65)47-39-51-37(50-38(52-39)46-20-2-1-3-24(14-20)77(60,61)62)45-19-4-8-23(9-5-19)76(58,59)13-12-72-80(69,70)71;;;;;/h1-11,14-18,57H,12-13,42-43H2,(H,44,48,49)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,45,46,47,50,51,52);;;;;/q;5*+1/p-5/b55-54+,56-53+;;;;;
InChIKeyRHFPYEQQJBINKM-SYVNQUNHSA-I
XLogP-10.88
TPSA527.74 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.09
LogP ≤ 5-10.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate with MolForge

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Related Compounds

hexasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[2-oxidoperoxysulfanyl-5-[[4-(3-oxidoperoxysulfanylanilino)-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate;methane
CID 157082296
CID 158524929
CID 158524929
tetrasodium;2,4-diamino-3-[[5-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[(2-sulfonatophenyl)diazenyl]benzenesulfonate;methane
CID 161040850
tetrasodium;2,4-diamino-5-[[5-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;dideuterio(iodo)-λ3-iodane
CID 161415390
tetrasodium;3-amino-4-[[5-[[4-(4-carbamoylpyridin-1-ium-1-yl)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;chloride
CID 157059586
nonalithium;4-amino-6-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxy-7-oxidoperoxysulfanyl-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate;2-[[2-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-3-oxobutanoyl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(5-oxidoperoxysulfanyl-1-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 160812524
1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid
CID 21028631
2-[[2,6-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-5-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21028627
tetrasodium;2,4-diamino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)-2-sulfonatophenyl]diazenyl]-3-[[3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]benzenesulfonate
CID 21028762
1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 23399267
trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
CID 159130918
tetrasodium;2-amino-5-[[4-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]diazenyl]-4-(sulfonatomethylamino)-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate
CID 59836847

Frequently Asked Questions

What is the IUPAC name of pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate?
The IUPAC name of pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate (CID 21028796) is pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate is Nc1c(/N=N/c2cc(Nc3nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc4)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)ccc2S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c1/N=N/c1cc(Nc2cc(F)nc(F)n2)ccc1SOO[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate?
The InChIKey is RHFPYEQQJBINKM-SYVNQUNHSA-I. The full InChI is InChI=1S/C39H33F2N15O18S6.5Na/c40-31-18-32(49-36(41)48-31)44-21-6-10-28(75-74-73-57)25(15-21)53-56-35-33(42)27(17-30(34(35)43)79(66,67)68)55-54-26-16-22(7-11-29(26)78(63,64)65)47-39-51-37(50-38(52-39)46-20-2-1-3-24(14-20)77(60,61)62)45-19-4-8-23(9-5-19)76(58,59)13-12-72-80(69,70)71;;;;;/h1-11,14-18,57H,12-13,42-43H2,(H,44,48,49)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H3,45,46,47,50,51,52);;;;;/q;5*+1/p-5/b55-54+,56-53+;;;;;.
What are the key properties of pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate?
pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate has a molecular weight of 1340.09 g/mol, XLogP of -10.88, 23 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;2,4-diamino-3-[[5-[(2,6-difluoropyrimidin-4-yl)amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-5-[[2-sulfonato-5-[[4-(3-sulfonatoanilino)-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 21028796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).