[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

C62H46N8O23S6 — CID 58979878

IUPAC[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
SMILESO=C(Nc1ccc2c(O)c(/N=N/c3ccc(/C=C/c4ccc(/[N+]([O-])=N/c5ccc(/C=C/c6ccc(/N=N/c7c(SOOO)cc8cc(NCOc9ccccc9)ccc8c7O)cc6SOOO)c(S(=O)(=O)O)c5)cc4SOOO)c(S(=O)(=O)O)c3)c(S(=O)(=O)O)cc2c1)c1ccccc1
InChIInChI=1S/C62H46N8O23S6/c71-60-50-25-22-43(63-35-87-49-9-5-2-6-10-49)27-41(50)29-54(96-93-90-77)58(60)67-65-45-19-15-36(52(31-45)94-91-88-75)11-13-39-17-21-47(33-56(39)98(81,82)83)69-70(74)48-24-18-37(53(34-48)95-92-89-76)12-14-38-16-20-46(32-55(38)97(78,79)80)66-68-59-57(99(84,85)86)30-42-28-44(23-26-51(42)61(59)72)64-62(73)40-7-3-1-4-8-40/h1-34,63,71-72,75-77H,35H2,(H,64,73)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b13-11+,14-12+,67-65+,68-66+,70-69-
InChIKeyWPGOCFHZVGPBPV-VPUABGOESA-N
MW1463.48 g/mol
LogP16.23
Rot. Bonds28

About [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

[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 (PubChem CID 58979878) has the molecular formula C62H46N8O23S6 and a molecular weight of 1463.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58979878
Molecular FormulaC62H46N8O23S6
Molecular Weight1463.48 g/mol
Exact Mass1462.10
IUPAC Name[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
SMILESO=C(Nc1ccc2c(O)c(/N=N/c3ccc(/C=C/c4ccc(/[N+]([O-])=N/c5ccc(/C=C/c6ccc(/N=N/c7c(SOOO)cc8cc(NCOc9ccccc9)ccc8c7O)cc6SOOO)c(S(=O)(=O)O)c5)cc4SOOO)c(S(=O)(=O)O)c3)c(S(=O)(=O)O)cc2c1)c1ccccc1
InChIInChI=1S/C62H46N8O23S6/c71-60-50-25-22-43(63-35-87-49-9-5-2-6-10-49)27-41(50)29-54(96-93-90-77)58(60)67-65-45-19-15-36(52(31-45)94-91-88-75)11-13-39-17-21-47(33-56(39)98(81,82)83)69-70(74)48-24-18-37(53(34-48)95-92-89-76)12-14-38-16-20-46(32-55(38)97(78,79)80)66-68-59-57(99(84,85)86)30-42-28-44(23-26-51(42)61(59)72)64-62(73)40-7-3-1-4-8-40/h1-34,63,71-72,75-77H,35H2,(H,64,73)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b13-11+,14-12+,67-65+,68-66+,70-69-
InChIKeyWPGOCFHZVGPBPV-VPUABGOESA-N
XLogP16.23
TPSA457.87 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.48
LogP ≤ 516.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
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
CID 170843193
CID 170843193
7-anilino-4-hydroxy-3-[[2-methoxy-4-[[4-[(Z)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-5-(2-sulfoethoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 148912942
N-[6-[[2,5-dimethyl-4-[[4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
CID 135978892
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
tetrasodium;3-[[4-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonate
CID 171391234
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Nc1ccc2c(O)c(/N=N/c3ccc(/C=C/c4ccc(/[N+]([O-])=N/c5ccc(/C=C/c6ccc(/N=N/c7c(SOOO)cc8cc(NCOc9ccccc9)ccc8c7O)cc6SOOO)c(S(=O)(=O)O)c5)cc4SOOO)c(S(=O)(=O)O)c3)c(S(=O)(=O)O)cc2c1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is WPGOCFHZVGPBPV-VPUABGOESA-N. The full InChI is InChI=1S/C62H46N8O23S6/c71-60-50-25-22-43(63-35-87-49-9-5-2-6-10-49)27-41(50)29-54(96-93-90-77)58(60)67-65-45-19-15-36(52(31-45)94-91-88-75)11-13-39-17-21-47(33-56(39)98(81,82)83)69-70(74)48-24-18-37(53(34-48)95-92-89-76)12-14-38-16-20-46(32-55(38)97(78,79)80)66-68-59-57(99(84,85)86)30-42-28-44(23-26-51(42)61(59)72)64-62(73)40-7-3-1-4-8-40/h1-34,63,71-72,75-77H,35H2,(H,64,73)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b13-11+,14-12+,67-65+,68-66+,70-69-.
What are the key properties of [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?
[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 has a molecular weight of 1463.48 g/mol, XLogP of 16.23, 28 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58979878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).