4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid

C34H33N9O11S3 — CID 142625511

IUPAC4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1cc(O)ccc1/N=N/c1ccc(Nc2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/C5CCCCC5)c(O)c4c3N)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C34H33N9O11S3/c35-24-17-23(44)11-13-25(24)41-38-21-8-6-19(7-9-21)37-26-12-10-22(16-27(26)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-20-4-2-1-3-5-20/h6-17,20,37,44-45H,1-5,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b41-38+,42-40+,43-39+
InChIKeyAKDZUUYIWQDMQG-MGDYUOCISA-N
MW839.89 g/mol
LogP8.15
Rot. Bonds11

About 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 142625511) has the molecular formula C34H33N9O11S3 and a molecular weight of 839.89 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID142625511
Molecular FormulaC34H33N9O11S3
Molecular Weight839.89 g/mol
Exact Mass839.15
IUPAC Name4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1cc(O)ccc1/N=N/c1ccc(Nc2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/C5CCCCC5)c(O)c4c3N)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C34H33N9O11S3/c35-24-17-23(44)11-13-25(24)41-38-21-8-6-19(7-9-21)37-26-12-10-22(16-27(26)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-20-4-2-1-3-5-20/h6-17,20,37,44-45H,1-5,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b41-38+,42-40+,43-39+
InChIKeyAKDZUUYIWQDMQG-MGDYUOCISA-N
XLogP8.15
TPSA341.80 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500839.89
LogP ≤ 58.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135848711
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142625508
4-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
CID 142625509
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
CID 170854148
CID 170854148
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
CID 170854187
CID 170854187
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
CID 102058862
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid (CID 142625511) is 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1cc(O)ccc1/N=N/c1ccc(Nc2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/C5CCCCC5)c(O)c4c3N)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is AKDZUUYIWQDMQG-MGDYUOCISA-N. The full InChI is InChI=1S/C34H33N9O11S3/c35-24-17-23(44)11-13-25(24)41-38-21-8-6-19(7-9-21)37-26-12-10-22(16-27(26)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-20-4-2-1-3-5-20/h6-17,20,37,44-45H,1-5,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b41-38+,42-40+,43-39+.
What are the key properties of 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid?
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 839.89 g/mol, XLogP of 8.15, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142625511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).