[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium

C48H36N8O27S8 — CID 58943033

IUPAC[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
SMILESNc1ccc2c(O)c(/N=N/c3ccc(/C=C/c4ccc(/N=[N+](\[O-])c5ccc(/C=C/c6ccc(/N=N/c7c(S(=O)(=O)O)cc8c(S(=O)(=O)O)c(N)ccc8c7O)cc6S(=O)(=O)O)c(SOOO)c5)cc4S(=O)(=O)O)c(SOOO)c3)c(SOOO)cc2c1S(=O)(=O)O
InChIInChI=1S/C48H36N8O27S8/c49-35-15-13-31-33(47(35)90(72,73)74)21-39(86-83-80-62)43(45(31)57)53-51-27-9-5-23(37(17-27)84-81-78-60)1-3-26-7-11-29(19-41(26)88(66,67)68)55-56(59)30-12-8-24(38(20-30)85-82-79-61)2-4-25-6-10-28(18-40(25)87(63,64)65)52-54-44-42(89(69,70)71)22-34-32(46(44)58)14-16-36(50)48(34)91(75,76)77/h1-22,57-58,60-62H,49-50H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b3-1+,4-2+,53-51+,54-52+,56-55-
InChIKeyVQZIBXQQBVFINQ-PLFFDDGCSA-N
MW1413.38 g/mol
LogP11.18
Rot. Bonds24

About [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium

[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium (PubChem CID 58943033) has the molecular formula C48H36N8O27S8 and a molecular weight of 1413.38 g/mol. Its IUPAC name is [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium.

Molecular Properties

Compound Name[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
PubChem CID58943033
Molecular FormulaC48H36N8O27S8
Molecular Weight1413.38 g/mol
Exact Mass1411.95
IUPAC Name[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
SMILESNc1ccc2c(O)c(/N=N/c3ccc(/C=C/c4ccc(/N=[N+](\[O-])c5ccc(/C=C/c6ccc(/N=N/c7c(S(=O)(=O)O)cc8c(S(=O)(=O)O)c(N)ccc8c7O)cc6S(=O)(=O)O)c(SOOO)c5)cc4S(=O)(=O)O)c(SOOO)c3)c(SOOO)cc2c1S(=O)(=O)O
InChIInChI=1S/C48H36N8O27S8/c49-35-15-13-31-33(47(35)90(72,73)74)21-39(86-83-80-62)43(45(31)57)53-51-27-9-5-23(37(17-27)84-81-78-60)1-3-26-7-11-29(19-41(26)88(66,67)68)55-56(59)30-12-8-24(38(20-30)85-82-79-61)2-4-25-6-10-28(18-40(25)87(63,64)65)52-54-44-42(89(69,70)71)22-34-32(46(44)58)14-16-36(50)48(34)91(75,76)77/h1-22,57-58,60-62H,49-50H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b3-1+,4-2+,53-51+,54-52+,56-55-
InChIKeyVQZIBXQQBVFINQ-PLFFDDGCSA-N
XLogP11.18
TPSA568.29 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001413.38
LogP ≤ 511.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[1-hydroxy-6-(phenoxymethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
CID 58979878
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725
5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-[(E)-2-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
CID 59017017
2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
CID 91038856
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 143475767
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136632814

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium?
The IUPAC name of [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium (CID 58943033) is [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium.
What is the SMILES notation for [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium?
The canonical SMILES for [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium is Nc1ccc2c(O)c(/N=N/c3ccc(/C=C/c4ccc(/N=[N+](\[O-])c5ccc(/C=C/c6ccc(/N=N/c7c(S(=O)(=O)O)cc8c(S(=O)(=O)O)c(N)ccc8c7O)cc6S(=O)(=O)O)c(SOOO)c5)cc4S(=O)(=O)O)c(SOOO)c3)c(SOOO)cc2c1S(=O)(=O)O.
What is the InChIKey of [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium?
The InChIKey is VQZIBXQQBVFINQ-PLFFDDGCSA-N. The full InChI is InChI=1S/C48H36N8O27S8/c49-35-15-13-31-33(47(35)90(72,73)74)21-39(86-83-80-62)43(45(31)57)53-51-27-9-5-23(37(17-27)84-81-78-60)1-3-26-7-11-29(19-41(26)88(66,67)68)55-56(59)30-12-8-24(38(20-30)85-82-79-61)2-4-25-6-10-28(18-40(25)87(63,64)65)52-54-44-42(89(69,70)71)22-34-32(46(44)58)14-16-36(50)48(34)91(75,76)77/h1-22,57-58,60-62H,49-50H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/b3-1+,4-2+,53-51+,54-52+,56-55-.
What are the key properties of [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium?
[4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium has a molecular weight of 1413.38 g/mol, XLogP of 11.18, 24 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-[(6-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]-[4-[(E)-2-[4-[[6-amino-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium is sourced from PubChem (CID 58943033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).