hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide

C68H48N18Na6O26S6 — CID 56842292

IUPAChexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide
SMILESCC(=O)Nc1cc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(/N=N/c7cc(S(=O)(=O)[O-])c8cccc(S(=O)(=O)[O-])c8c7)c(NC(C)=O)c6)nc(-[n+]6cccc(C(=O)O)c6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(-[n+]3cccc(C(=O)O)c3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C68H50N18O24S6.6Na.2H2O/c1-35(87)69-53-27-41(19-21-51(53)83-81-45-25-49-47(59(31-45)115(105,106)107)9-3-11-55(49)111(93,94)95)71-63-75-65(79-67(77-63)85-23-5-7-39(33-85)61(89)90)73-43-17-15-37(57(29-43)113(99,100)101)13-14-38-16-18-44(30-58(38)114(102,103)104)74-66-76-64(78-68(80-66)86-24-6-8-40(34-86)62(91)92)72-42-20-22-52(54(28-42)70-36(2)88)84-82-46-26-50-48(60(32-46)116(108,109)110)10-4-12-56(50)112(96,97)98;;;;;;;;/h3-34H,1-2H3,(H12-2,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110);;;;;;;2*1H2/q;6*+1;;/p-6
InChIKeyUYNFNYSUJIKAIA-UHFFFAOYSA-H
MW1863.57 g/mol
LogP-10.70
Rot. Bonds26

About hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide

hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide (PubChem CID 56842292) has the molecular formula C68H48N18Na6O26S6 and a molecular weight of 1863.57 g/mol. Its IUPAC name is hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide.

Molecular Properties

Compound Namehexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide
PubChem CID56842292
Molecular FormulaC68H48N18Na6O26S6
Molecular Weight1863.57 g/mol
Exact Mass1862.07
IUPAC Namehexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide
SMILESCC(=O)Nc1cc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(/N=N/c7cc(S(=O)(=O)[O-])c8cccc(S(=O)(=O)[O-])c8c7)c(NC(C)=O)c6)nc(-[n+]6cccc(C(=O)O)c6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(-[n+]3cccc(C(=O)O)c3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C68H50N18O24S6.6Na.2H2O/c1-35(87)69-53-27-41(19-21-51(53)83-81-45-25-49-47(59(31-45)115(105,106)107)9-3-11-55(49)111(93,94)95)71-63-75-65(79-67(77-63)85-23-5-7-39(33-85)61(89)90)73-43-17-15-37(57(29-43)113(99,100)101)13-14-38-16-18-44(30-58(38)114(102,103)104)74-66-76-64(78-68(80-66)86-24-6-8-40(34-86)62(91)92)72-42-20-22-52(54(28-42)70-36(2)88)84-82-46-26-50-48(60(32-46)116(108,109)110)10-4-12-56(50)112(96,97)98;;;;;;;;/h3-34H,1-2H3,(H12-2,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110);;;;;;;2*1H2/q;6*+1;;/p-6
InChIKeyUYNFNYSUJIKAIA-UHFFFAOYSA-H
XLogP-10.70
TPSA718.66 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.57
LogP ≤ 5-10.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide with MolForge

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Related Compounds

pentasodium;3-[[2-acetamido-4-[[4-[3-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-4-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide
CID 165362658
3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677974
1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
CID 101373209
3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 132582656
disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 159105671
7-[[2-acetamido-4-(methylamino)phenyl]diazenyl]-3-sulfinooxynaphthalene-1,6-disulfonic acid;1-[4-[4-[(4-sulfophenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
CID 157355096
N-[2-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-5-[[4-fluoro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 58965470
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate
CID 101147844
disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
CID 170841263
tetrasodium;4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]naphthalene-1-sulfonate
CID 173393023
5-[[2-(carbamoylamino)-4-[[4-chloro-6-(5-ethenylsulfonyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368836

Frequently Asked Questions

What is the IUPAC name of hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide?
The IUPAC name of hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide (CID 56842292) is hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide.
What is the SMILES notation for hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide?
The canonical SMILES for hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide is CC(=O)Nc1cc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(/N=N/c7cc(S(=O)(=O)[O-])c8cccc(S(=O)(=O)[O-])c8c7)c(NC(C)=O)c6)nc(-[n+]6cccc(C(=O)O)c6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(-[n+]3cccc(C(=O)O)c3)n2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide?
The InChIKey is UYNFNYSUJIKAIA-UHFFFAOYSA-H. The full InChI is InChI=1S/C68H50N18O24S6.6Na.2H2O/c1-35(87)69-53-27-41(19-21-51(53)83-81-45-25-49-47(59(31-45)115(105,106)107)9-3-11-55(49)111(93,94)95)71-63-75-65(79-67(77-63)85-23-5-7-39(33-85)61(89)90)73-43-17-15-37(57(29-43)113(99,100)101)13-14-38-16-18-44(30-58(38)114(102,103)104)74-66-76-64(78-68(80-66)86-24-6-8-40(34-86)62(91)92)72-42-20-22-52(54(28-42)70-36(2)88)84-82-46-26-50-48(60(32-46)116(108,109)110)10-4-12-56(50)112(96,97)98;;;;;;;;/h3-34H,1-2H3,(H12-2,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110);;;;;;;2*1H2/q;6*+1;;/p-6.
What are the key properties of hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide?
hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide has a molecular weight of 1863.57 g/mol, XLogP of -10.70, 26 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;3-[[2-acetamido-4-[[4-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonate;dihydroxide is sourced from PubChem (CID 56842292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).