disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate

C28H16N8Na2O14S2 — CID 135854074

IUPACdisodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3ccc(/N=N/c4ccc(O)c(/N=N/c5cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c5O)c4O)cc3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/c37-22-8-7-19(28(40)24(22)33-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b31-30+,33-32+,34-29+;;
InChIKeyUNWRVWKEMRFYKZ-IYHPZBFQSA-L
MW798.59 g/mol
LogP0.54
Rot. Bonds10

About disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate

disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 135854074) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID135854074
Molecular FormulaC28H16N8Na2O14S2
Molecular Weight798.59 g/mol
Exact Mass798.00
IUPAC Namedisodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3ccc(/N=N/c4ccc(O)c(/N=N/c5cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c5O)c4O)cc3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/c37-22-8-7-19(28(40)24(22)33-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b31-30+,33-32+,34-29+;;
InChIKeyUNWRVWKEMRFYKZ-IYHPZBFQSA-L
XLogP0.54
TPSA355.76 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.59
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391199
disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
CID 170843316
chromium(3+);bis(6-[(2-hydroxy-5-methylphenyl)diazenyl]-3-[(3-nitro-2-oxido-5-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate)
CID 165363841
disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
CID 135854084
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
CID 165363630
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 54736299
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135854078
CID 137221760
CID 137221760
sodium;7-azanidyl-4-hydroxy-8-[(4-nitro-2-oxidophenyl)diazenyl]-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate;chromium(3+)
CID 165360716
trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687

Frequently Asked Questions

What is the IUPAC name of disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate (CID 135854074) is disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3ccc(/N=N/c4ccc(O)c(/N=N/c5cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c5O)c4O)cc3c2O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is UNWRVWKEMRFYKZ-IYHPZBFQSA-L. The full InChI is InChI=1S/C28H18N8O14S2.2Na/c37-22-8-7-19(28(40)24(22)33-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b31-30+,33-32+,34-29+;;.
What are the key properties of disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate?
disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 798.59 g/mol, XLogP of 0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135854074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).