disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

C28H16N8Na2O14S2 — CID 135854084

IUPACdisodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)cc(/N=N/c3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(O)c34)c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/c37-23-9-16(36(43)44)5-6-19(23)30-32-21-12-22(28(40)26(27(21)39)34-29-14-1-3-15(4-2-14)35(41)42)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b32-30+,33-31+,34-29+;;
InChIKeyWAKNSBKOIZXFJC-YNVLCFGRSA-L
MW798.59 g/mol
LogP0.54
Rot. Bonds10

About disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate (PubChem CID 135854084) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
PubChem CID135854084
Molecular FormulaC28H16N8Na2O14S2
Molecular Weight798.59 g/mol
Exact Mass798.00
IUPAC Namedisodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)cc(/N=N/c3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(O)c34)c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C28H18N8O14S2.2Na/c37-23-9-16(36(43)44)5-6-19(23)30-32-21-12-22(28(40)26(27(21)39)34-29-14-1-3-15(4-2-14)35(41)42)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b32-30+,33-31+,34-29+;;
InChIKeyWAKNSBKOIZXFJC-YNVLCFGRSA-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
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363750
disodium;4-hydroxy-5-[(4-nitrophenyl)diazenyl]-3-phenylnaphthalene-2,7-disulfonate
CID 175871458
trisodium;5-[[5-[(4-anilino-3-sulfonatophenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135854078
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
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
CID 173140388
CID 173140388
CID 170852673
CID 170852673
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
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
CID 137180826
CID 137180826

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate (CID 135854084) is disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate is O=[N+]([O-])c1ccc(/N=N/c2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)cc(/N=N/c3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(O)c34)c2O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is WAKNSBKOIZXFJC-YNVLCFGRSA-L. The full InChI is InChI=1S/C28H18N8O14S2.2Na/c37-23-9-16(36(43)44)5-6-19(23)30-32-21-12-22(28(40)26(27(21)39)34-29-14-1-3-15(4-2-14)35(41)42)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20;;/h1-12,37-40H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b32-30+,33-31+,34-29+;;.
What are the key properties of disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?
disodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate 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;4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 135854084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).