[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium

C32H24N8O17S4 — CID 136642543

IUPAC[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=[N+](\[O-])c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12
InChIInChI=1S/C32H24N8O17S4/c33-19-11-17(58(46,47)48)5-13-7-25(60(52,53)54)29(31(43)27(13)19)37-35-21-3-1-15(9-23(21)41)39-40(45)16-2-4-22(24(42)10-16)36-38-30-26(61(55,56)57)8-14-6-18(59(49,50)51)12-20(34)28(14)32(30)44/h1-12,41-44H,33-34H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b37-35+,38-36+,40-39-
InChIKeyHBHRMAKTGCDBAV-NTSCZFJRSA-N
MW920.85 g/mol
LogP5.72
Rot. Bonds10

About [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium

[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium (PubChem CID 136642543) has the molecular formula C32H24N8O17S4 and a molecular weight of 920.85 g/mol. Its IUPAC name is [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium.

Molecular Properties

Compound Name[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
PubChem CID136642543
Molecular FormulaC32H24N8O17S4
Molecular Weight920.85 g/mol
Exact Mass920.01
IUPAC Name[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=[N+](\[O-])c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12
InChIInChI=1S/C32H24N8O17S4/c33-19-11-17(58(46,47)48)5-13-7-25(60(52,53)54)29(31(43)27(13)19)37-35-21-3-1-15(9-23(21)41)39-40(45)16-2-4-22(24(42)10-16)36-38-30-26(61(55,56)57)8-14-6-18(59(49,50)51)12-20(34)28(14)32(30)44/h1-12,41-44H,33-34H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b37-35+,38-36+,40-39-
InChIKeyHBHRMAKTGCDBAV-NTSCZFJRSA-N
XLogP5.72
TPSA438.31 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500920.85
LogP ≤ 55.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium with MolForge

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Related Compounds

CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
CID 173140388
CID 173140388
Trypan Blue, Vetec(TM) reagent grade
CID 135442966
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135430936
tetrasodium;5-amino-4-hydroxy-3-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 170839245
sodium 5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135421783
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
CID 159274749
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
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
CID 137221822
CID 137221822

Frequently Asked Questions

What is the IUPAC name of [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium?
The IUPAC name of [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium (CID 136642543) is [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium.
What is the SMILES notation for [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium?
The canonical SMILES for [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=[N+](\[O-])c4ccc(/N=N/c5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)c(O)c4)cc3O)c(O)c12.
What is the InChIKey of [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium?
The InChIKey is HBHRMAKTGCDBAV-NTSCZFJRSA-N. The full InChI is InChI=1S/C32H24N8O17S4/c33-19-11-17(58(46,47)48)5-13-7-25(60(52,53)54)29(31(43)27(13)19)37-35-21-3-1-15(9-23(21)41)39-40(45)16-2-4-22(24(42)10-16)36-38-30-26(61(55,56)57)8-14-6-18(59(49,50)51)12-20(34)28(14)32(30)44/h1-12,41-44H,33-34H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b37-35+,38-36+,40-39-.
What are the key properties of [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium?
[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium has a molecular weight of 920.85 g/mol, XLogP of 5.72, 10 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium is sourced from PubChem (CID 136642543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).