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

C35H27N9O13S3 — CID 142625509

IUPAC4-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc(C(=O)O)cc6)c(O)c5c4N)cc3S(=O)(=O)O)cc2)c(O)c1
InChIInChI=1S/C35H27N9O13S3/c36-19-3-11-24(26(45)15-19)42-39-22-8-6-20(7-9-22)38-25-12-10-23(16-27(25)58(49,50)51)41-43-32-28(59(52,53)54)13-18-14-29(60(55,56)57)33(34(46)30(18)31(32)37)44-40-21-4-1-17(2-5-21)35(47)48/h1-16,38,45-46H,36-37H2,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b42-39+,43-41+,44-40+
InChIKeyBNCMUTZQJFDTRM-AUVAVNHBSA-N
MW877.85 g/mol
LogP7.84
Rot. Bonds12

About 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

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 (PubChem CID 142625509) has the molecular formula C35H27N9O13S3 and a molecular weight of 877.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
PubChem CID142625509
Molecular FormulaC35H27N9O13S3
Molecular Weight877.85 g/mol
Exact Mass877.09
IUPAC Name4-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc(C(=O)O)cc6)c(O)c5c4N)cc3S(=O)(=O)O)cc2)c(O)c1
InChIInChI=1S/C35H27N9O13S3/c36-19-3-11-24(26(45)15-19)42-39-22-8-6-20(7-9-22)38-25-12-10-23(16-27(25)58(49,50)51)41-43-32-28(59(52,53)54)13-18-14-29(60(55,56)57)33(34(46)30(18)31(32)37)44-40-21-4-1-17(2-5-21)35(47)48/h1-16,38,45-46H,36-37H2,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b42-39+,43-41+,44-40+
InChIKeyBNCMUTZQJFDTRM-AUVAVNHBSA-N
XLogP7.84
TPSA379.10 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.85
LogP ≤ 57.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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-[[8-amino-7-[[4-[4-[(4-amino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic 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-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
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-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 142625511
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
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
CID 170854148
CID 170854148
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
CID 170854187
CID 170854187
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(/N=N/c2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc(C(=O)O)cc6)c(O)c5c4N)cc3S(=O)(=O)O)cc2)c(O)c1.
What is the InChIKey of 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?
The InChIKey is BNCMUTZQJFDTRM-AUVAVNHBSA-N. The full InChI is InChI=1S/C35H27N9O13S3/c36-19-3-11-24(26(45)15-19)42-39-22-8-6-20(7-9-22)38-25-12-10-23(16-27(25)58(49,50)51)41-43-32-28(59(52,53)54)13-18-14-29(60(55,56)57)33(34(46)30(18)31(32)37)44-40-21-4-1-17(2-5-21)35(47)48/h1-16,38,45-46H,36-37H2,(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/b42-39+,43-41+,44-40+.
What are the key properties of 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?
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 has a molecular weight of 877.85 g/mol, XLogP of 7.84, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142625509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).