5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C28H17N9O16S2 — CID 54736299

IUPAC5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(/N=N/c4cc(/N=N/c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5O)c(O)cc4O)c3c2O)cc1
InChIInChI=1S/C28H17N9O16S2/c38-22-11-23(39)18(31-33-20-7-15(36(44)45)8-21(27(20)40)37(46)47)10-17(22)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)26(28(41)25(12)19)34-29-13-1-3-14(4-2-13)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)/b32-30+,33-31+,34-29+
InChIKeyRTHCEHLXMOJXJN-PKDJZJALSA-N
MW799.62 g/mol
LogP7.13
Rot. Bonds11

About 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 54736299) has the molecular formula C28H17N9O16S2 and a molecular weight of 799.62 g/mol. Its IUPAC name is 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID54736299
Molecular FormulaC28H17N9O16S2
Molecular Weight799.62 g/mol
Exact Mass799.02
IUPAC Name5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(/N=N/c4cc(/N=N/c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5O)c(O)cc4O)c3c2O)cc1
InChIInChI=1S/C28H17N9O16S2/c38-22-11-23(39)18(31-33-20-7-15(36(44)45)8-21(27(20)40)37(46)47)10-17(22)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)26(28(41)25(12)19)34-29-13-1-3-14(4-2-13)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)/b32-30+,33-31+,34-29+
InChIKeyRTHCEHLXMOJXJN-PKDJZJALSA-N
XLogP7.13
TPSA393.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500799.62
LogP ≤ 57.13
H-Bond Donors ≤ 56
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

CID 170852673
CID 170852673
5-[[2,4-dihydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136633068
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
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
ACID BLACK 41 (C.I. 20480)
CID 137228286
CID 137180826
CID 137180826
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
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
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
CID 137176581
CID 137176581
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 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) is 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(/N=N/c4cc(/N=N/c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5O)c(O)cc4O)c3c2O)cc1.
What is the InChIKey of 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is RTHCEHLXMOJXJN-PKDJZJALSA-N. The full InChI is InChI=1S/C28H17N9O16S2/c38-22-11-23(39)18(31-33-20-7-15(36(44)45)8-21(27(20)40)37(46)47)10-17(22)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)26(28(41)25(12)19)34-29-13-1-3-14(4-2-13)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)/b32-30+,33-31+,34-29+.
What are the key properties of 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 799.62 g/mol, XLogP of 7.13, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 54736299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).