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

C30H22N8O23S5 — CID 136633068

IUPAC5-[[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
SMILESO=[N+]([O-])c1cc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5S(=O)(=O)O)c(O)c34)c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C30H22N8O23S5/c39-22-4-3-18(29(41)26(22)35-34-20-9-14(37(43)44)10-21(28(20)40)38(45)46)32-33-19-11-16(63(49,50)51)7-13-8-24(65(55,56)57)27(30(42)25(13)19)36-31-17-2-1-15(12-23(17)64(52,53)54)62(47,48)6-5-61-66(58,59)60/h1-4,7-12,39-42H,5-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b33-32+,35-34+,36-31+
InChIKeyJDJXBNXPNURGID-FDKSEATKSA-N
MW1022.87 g/mol
LogP5.06
Rot. Bonds16

About 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

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 (PubChem CID 136633068) has the molecular formula C30H22N8O23S5 and a molecular weight of 1022.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID136633068
Molecular FormulaC30H22N8O23S5
Molecular Weight1022.87 g/mol
Exact Mass1021.94
IUPAC Name5-[[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
SMILESO=[N+]([O-])c1cc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5S(=O)(=O)O)c(O)c34)c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C30H22N8O23S5/c39-22-4-3-18(29(41)26(22)35-34-20-9-14(37(43)44)10-21(28(20)40)38(45)46)32-33-19-11-16(63(49,50)51)7-13-8-24(65(55,56)57)27(30(42)25(13)19)36-31-17-2-1-15(12-23(17)64(52,53)54)62(47,48)6-5-61-66(58,59)60/h1-4,7-12,39-42H,5-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b33-32+,35-34+,36-31+
InChIKeyJDJXBNXPNURGID-FDKSEATKSA-N
XLogP5.06
TPSA502.21 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.87
LogP ≤ 55.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

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

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
CID 170852673
CID 170852673
copper;8-hydroxy-7-[(2-hydroxy-5-propylsulfonylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 135974224
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3034865
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
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-hydroxy-3-[[2-nitro-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135748491
CID 137180826
CID 137180826
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
7-anilino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 166844010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1cc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5S(=O)(=O)O)c(O)c34)c2O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is JDJXBNXPNURGID-FDKSEATKSA-N. The full InChI is InChI=1S/C30H22N8O23S5/c39-22-4-3-18(29(41)26(22)35-34-20-9-14(37(43)44)10-21(28(20)40)38(45)46)32-33-19-11-16(63(49,50)51)7-13-8-24(65(55,56)57)27(30(42)25(13)19)36-31-17-2-1-15(12-23(17)64(52,53)54)62(47,48)6-5-61-66(58,59)60/h1-4,7-12,39-42H,5-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b33-32+,35-34+,36-31+.
What are the key properties of 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?
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 has a molecular weight of 1022.87 g/mol, XLogP of 5.06, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136633068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).