disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate

C28H16N8Na2O14S2 — CID 170843316

IUPACdisodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
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)cc3c2[O-])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
LogP-0.04
Rot. Bonds10

About disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate

disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate (PubChem CID 170843316) has the molecular formula C28H16N8Na2O14S2 and a molecular weight of 798.59 g/mol. Its IUPAC name is disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate.

Molecular Properties

Compound Namedisodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
PubChem CID170843316
Molecular FormulaC28H16N8Na2O14S2
Molecular Weight798.59 g/mol
Exact Mass798.00
IUPAC Namedisodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate
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)cc3c2[O-])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
XLogP-0.04
TPSA355.76 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.59
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate with MolForge

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Related Compounds

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
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;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
CID 170852673
CID 170852673
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
CID 137221760
CID 137221760
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
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
chromium(3+);bis(6-[(2-hydroxy-5-methylphenyl)diazenyl]-3-[(3-nitro-2-oxido-5-sulfonatophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate)
CID 165363841
ACID BLACK 41 (C.I. 20480)
CID 137228286
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116

Frequently Asked Questions

What is the IUPAC name of disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate?
The IUPAC name of 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) is disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate.
What is the SMILES notation for disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate?
The canonical SMILES for disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate 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)cc3c2[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate?
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;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate?
disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate has a molecular weight of 798.59 g/mol, XLogP of -0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[[2-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-4-oxidophenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 170843316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).