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

C60H43N18Na5O23S5 — CID 165362658

IUPACpentasodium;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
SMILESCC(=O)Nc1cc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c(Nc4nc(Nc5ccc(/N=N/c6cc(S(=O)(=O)[O-])c7cccc(S(=O)(=O)[O-])c7c6)c(NC(C)=O)c5)nc(-[n+]5cccc(C(=O)O)c5)n4)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+].[OH-].[OH-]
InChIInChI=1S/C60H44N18O21S5.5Na.2H2O/c1-30(79)61-45-23-34(13-16-43(45)75-73-37-21-41-39(51(26-37)103(94,95)96)9-3-11-48(41)100(85,86)87)63-55-67-56(70-59(69-55)77-19-5-7-32(28-77)53(81)82)65-36-15-18-50(102(91,92)93)47(25-36)66-58-68-57(71-60(72-58)78-20-6-8-33(29-78)54(83)84)64-35-14-17-44(46(24-35)62-31(2)80)76-74-38-22-42-40(52(27-38)104(97,98)99)10-4-12-49(42)101(88,89)90;;;;;;;/h3-29H,1-2H3,(H11-2,61,62,63,64,65,66,67,68,69,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99);;;;;;2*1H2/q;5*+1;;/p-5
InChIKeyAZFSIRLHAUSISJ-UHFFFAOYSA-I
MW1659.39 g/mol
LogP-8.78
Rot. Bonds23

About 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

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 (PubChem CID 165362658) has the molecular formula C60H43N18Na5O23S5 and a molecular weight of 1659.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentasodium;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
PubChem CID165362658
Molecular FormulaC60H43N18Na5O23S5
Molecular Weight1659.39 g/mol
Exact Mass1658.08
IUPAC Namepentasodium;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
SMILESCC(=O)Nc1cc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c(Nc4nc(Nc5ccc(/N=N/c6cc(S(=O)(=O)[O-])c7cccc(S(=O)(=O)[O-])c7c6)c(NC(C)=O)c5)nc(-[n+]5cccc(C(=O)O)c5)n4)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+].[OH-].[OH-]
InChIInChI=1S/C60H44N18O21S5.5Na.2H2O/c1-30(79)61-45-23-34(13-16-43(45)75-73-37-21-41-39(51(26-37)103(94,95)96)9-3-11-48(41)100(85,86)87)63-55-67-56(70-59(69-55)77-19-5-7-32(28-77)53(81)82)65-36-15-18-50(102(91,92)93)47(25-36)66-58-68-57(71-60(72-58)78-20-6-8-33(29-78)54(83)84)64-35-14-17-44(46(24-35)62-31(2)80)76-74-38-22-42-40(52(27-38)104(97,98)99)10-4-12-49(42)101(88,89)90;;;;;;;/h3-29H,1-2H3,(H11-2,61,62,63,64,65,66,67,68,69,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99);;;;;;2*1H2/q;5*+1;;/p-5
InChIKeyAZFSIRLHAUSISJ-UHFFFAOYSA-I
XLogP-8.78
TPSA661.46 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.39
LogP ≤ 5-8.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20764537
pentasodium;3-[[4-[[4-[[4-fluoro-6-(2-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-oxidoperoxysulfanylnaphthalen-1-yl]diazenyl]-7-oxidoperoxysulfanylnaphthalene-1,5-disulfonate
CID 21028852
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
5-(4-acetamido-2-sulfoanilino)-2-[[4-amino-6-(3-carbamothioylpyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 100956197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(Nc2nc(Nc3ccc(S(=O)(=O)[O-])c(Nc4nc(Nc5ccc(/N=N/c6cc(S(=O)(=O)[O-])c7cccc(S(=O)(=O)[O-])c7c6)c(NC(C)=O)c5)nc(-[n+]5cccc(C(=O)O)c5)n4)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+].[OH-].[OH-].
What is the InChIKey of 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?
The InChIKey is AZFSIRLHAUSISJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C60H44N18O21S5.5Na.2H2O/c1-30(79)61-45-23-34(13-16-43(45)75-73-37-21-41-39(51(26-37)103(94,95)96)9-3-11-48(41)100(85,86)87)63-55-67-56(70-59(69-55)77-19-5-7-32(28-77)53(81)82)65-36-15-18-50(102(91,92)93)47(25-36)66-58-68-57(71-60(72-58)78-20-6-8-33(29-78)54(83)84)64-35-14-17-44(46(24-35)62-31(2)80)76-74-38-22-42-40(52(27-38)104(97,98)99)10-4-12-49(42)101(88,89)90;;;;;;;/h3-29H,1-2H3,(H11-2,61,62,63,64,65,66,67,68,69,70,71,72,73,74,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99);;;;;;2*1H2/q;5*+1;;/p-5.
What are the key properties of 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?
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 has a molecular weight of 1659.39 g/mol, XLogP of -8.78, 23 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165362658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).