N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid

C46H33N7O16S4 — CID 136822964

IUPACN-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
SMILESO=S(=O)(O)c1cc(/N=C(\O)c2ccccc2)c2c(O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(/N=C(\O)c7ccccc7)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C46H33N7O16S4/c54-43-39-27(19-33(70(58,59)60)23-35(39)48-45(56)25-7-3-1-4-8-25)21-37(72(64,65)66)41(43)52-50-31-15-11-29(12-16-31)47-30-13-17-32(18-14-30)51-53-42-38(73(67,68)69)22-28-20-34(71(61,62)63)24-36(40(28)44(42)55)49-46(57)26-9-5-2-6-10-26/h1-24,47,54-55H,(H,48,56)(H,49,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b52-50+,53-51+
InChIKeyFHWNMKHXMMRSOR-NMWXCNFPSA-N
MW1068.07 g/mol
LogP10.24
Rot. Bonds14

About N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid

N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid (PubChem CID 136822964) has the molecular formula C46H33N7O16S4 and a molecular weight of 1068.07 g/mol. Its IUPAC name is N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid.

Molecular Properties

Compound NameN-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
PubChem CID136822964
Molecular FormulaC46H33N7O16S4
Molecular Weight1068.07 g/mol
Exact Mass1067.09
IUPAC NameN-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
SMILESO=S(=O)(O)c1cc(/N=C(\O)c2ccccc2)c2c(O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(/N=C(\O)c7ccccc7)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C46H33N7O16S4/c54-43-39-27(19-33(70(58,59)60)23-35(39)48-45(56)25-7-3-1-4-8-25)21-37(72(64,65)66)41(43)52-50-31-15-11-29(12-16-31)47-30-13-17-32(18-14-30)51-53-42-38(73(67,68)69)22-28-20-34(71(61,62)63)24-36(40(28)44(42)55)49-46(57)26-9-5-2-6-10-26/h1-24,47,54-55H,(H,48,56)(H,49,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b52-50+,53-51+
InChIKeyFHWNMKHXMMRSOR-NMWXCNFPSA-N
XLogP10.24
TPSA384.59 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001068.07
LogP ≤ 510.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid with MolForge

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Related Compounds

sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
CID 137171745
CID 137221871
CID 137221871
CID 156592425
CID 156592425
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514

Frequently Asked Questions

What is the IUPAC name of N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?
The IUPAC name of N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid (CID 136822964) is N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid.
What is the SMILES notation for N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?
The canonical SMILES for N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid is O=S(=O)(O)c1cc(/N=C(\O)c2ccccc2)c2c(O)c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(/N=C(\O)c7ccccc7)c6c5O)cc4)cc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?
The InChIKey is FHWNMKHXMMRSOR-NMWXCNFPSA-N. The full InChI is InChI=1S/C46H33N7O16S4/c54-43-39-27(19-33(70(58,59)60)23-35(39)48-45(56)25-7-3-1-4-8-25)21-37(72(64,65)66)41(43)52-50-31-15-11-29(12-16-31)47-30-13-17-32(18-14-30)51-53-42-38(73(67,68)69)22-28-20-34(71(61,62)63)24-36(40(28)44(42)55)49-46(57)26-9-5-2-6-10-26/h1-24,47,54-55H,(H,48,56)(H,49,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b52-50+,53-51+.
What are the key properties of N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?
N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid has a molecular weight of 1068.07 g/mol, XLogP of 10.24, 14 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid is sourced from PubChem (CID 136822964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).