N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid

C38H27N7O11S3 — CID 136918683

IUPACN-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
SMILESC/C(O)=N\c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)ccc45)c4ccc(S(=O)(=O)O)cc34)c3ccc(S(=O)(=O)O)cc23)cc1
InChIInChI=1S/C38H27N7O11S3/c1-21(46)39-23-3-5-24(6-4-23)40-41-35-15-13-33(29-11-8-26(19-31(29)35)58(51,52)53)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b41-40+,43-42+,45-44+
InChIKeyNYJOAZXKKPFUBE-WAQXWUKASA-N
MW853.87 g/mol
LogP10.45
Rot. Bonds10

About N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid

N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid (PubChem CID 136918683) has the molecular formula C38H27N7O11S3 and a molecular weight of 853.87 g/mol. Its IUPAC name is N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid.

Molecular Properties

Compound NameN-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
PubChem CID136918683
Molecular FormulaC38H27N7O11S3
Molecular Weight853.87 g/mol
Exact Mass853.09
IUPAC NameN-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
SMILESC/C(O)=N\c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)ccc45)c4ccc(S(=O)(=O)O)cc34)c3ccc(S(=O)(=O)O)cc23)cc1
InChIInChI=1S/C38H27N7O11S3/c1-21(46)39-23-3-5-24(6-4-23)40-41-35-15-13-33(29-11-8-26(19-31(29)35)58(51,52)53)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b41-40+,43-42+,45-44+
InChIKeyNYJOAZXKKPFUBE-WAQXWUKASA-N
XLogP10.45
TPSA290.09 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.87
LogP ≤ 510.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

CID 170850429
CID 170850429
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
CID 137221884
CID 137221884
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
CID 137221760
CID 137221760
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
sodium 5-[(2,4-dimethylphenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135422001
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid?
The IUPAC name of N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid (CID 136918683) is N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid.
What is the SMILES notation for N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid?
The canonical SMILES for N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid is C/C(O)=N\c1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(O)ccc5cc(S(=O)(=O)O)ccc45)c4ccc(S(=O)(=O)O)cc34)c3ccc(S(=O)(=O)O)cc23)cc1.
What is the InChIKey of N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid?
The InChIKey is NYJOAZXKKPFUBE-WAQXWUKASA-N. The full InChI is InChI=1S/C38H27N7O11S3/c1-21(46)39-23-3-5-24(6-4-23)40-41-35-15-13-33(29-11-8-26(19-31(29)35)58(51,52)53)42-43-36-16-14-34(30-12-9-27(20-32(30)36)59(54,55)56)44-45-38-28-10-7-25(57(48,49)50)18-22(28)2-17-37(38)47/h2-20,47H,1H3,(H,39,46)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b41-40+,43-42+,45-44+.
What are the key properties of N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid?
N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid has a molecular weight of 853.87 g/mol, XLogP of 10.45, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid is sourced from PubChem (CID 136918683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).