8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

C39H30N6O11S3 — CID 160974407

IUPAC8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc(CO)cc5S(=O)(=O)O)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)ccc2c1
InChIInChI=1S/C39H30N6O11S3/c1-2-22-3-8-27-24(17-22)5-12-37(39(27)47)45-43-35-16-13-32(28-9-6-26(20-31(28)35)58(51,52)53)40-42-34-15-14-33(29-10-7-25(19-30(29)34)57(48,49)50)41-44-36-11-4-23(21-46)18-38(36)59(54,55)56/h3-20,46-47H,2,21H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,44-41+,45-43+
InChIKeyWRYIWEIEFNSANZ-QLSYXYOKSA-N
MW854.90 g/mol
LogP9.89
Rot. Bonds11

About 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid

8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 160974407) has the molecular formula C39H30N6O11S3 and a molecular weight of 854.90 g/mol. Its IUPAC name is 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID160974407
Molecular FormulaC39H30N6O11S3
Molecular Weight854.90 g/mol
Exact Mass854.11
IUPAC Name8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCCc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc(CO)cc5S(=O)(=O)O)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)ccc2c1
InChIInChI=1S/C39H30N6O11S3/c1-2-22-3-8-27-24(17-22)5-12-37(39(27)47)45-43-35-16-13-32(28-9-6-26(20-31(28)35)58(51,52)53)40-42-34-15-14-33(29-10-7-25(19-30(29)34)57(48,49)50)41-44-36-11-4-23(21-46)18-38(36)59(54,55)56/h3-20,46-47H,2,21H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,44-41+,45-43+
InChIKeyWRYIWEIEFNSANZ-QLSYXYOKSA-N
XLogP9.89
TPSA277.73 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.90
LogP ≤ 59.89
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid 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-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
4-amino-5-hydroxy-6-[[5-hydroxy-6-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-[[8-hydroxy-6-sulfo-7-[(3-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid;tris(sulfur trioxide)
CID 159104178
7-(carbamothioyldiazenyl)-8-hydroxynaphthalene-2-sulfonic acid
CID 135848731
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073
5-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonic acid
CID 135565739
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
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 140963183

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid (CID 160974407) is 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is CCc1ccc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccc(CO)cc5S(=O)(=O)O)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)ccc2c1.
What is the InChIKey of 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is WRYIWEIEFNSANZ-QLSYXYOKSA-N. The full InChI is InChI=1S/C39H30N6O11S3/c1-2-22-3-8-27-24(17-22)5-12-37(39(27)47)45-43-35-16-13-32(28-9-6-26(20-31(28)35)58(51,52)53)40-42-34-15-14-33(29-10-7-25(19-30(29)34)57(48,49)50)41-44-36-11-4-23(21-46)18-38(36)59(54,55)56/h3-20,46-47H,2,21H2,1H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,44-41+,45-43+.
What are the key properties of 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid?
8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 854.90 g/mol, XLogP of 9.89, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 160974407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).