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

C35H29N9O11S3 — CID 142625508

IUPAC4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCc1cccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(Nc5ccc(/N=N/c6ccc(O)cc6N)cc5)c(S(=O)(=O)O)c4)c(N)c3c2O)c1
InChIInChI=1S/C35H29N9O11S3/c1-18-3-2-4-22(13-18)40-44-34-30(58(53,54)55)15-19-14-29(57(50,51)52)33(32(37)31(19)35(34)46)43-41-23-9-11-27(28(16-23)56(47,48)49)38-20-5-7-21(8-6-20)39-42-26-12-10-24(45)17-25(26)36/h2-17,38,45-46H,36-37H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/b42-39+,43-41+,44-40+
InChIKeyOYSOSNZKAQXFLM-AUVAVNHBSA-N
MW847.87 g/mol
LogP8.45
Rot. Bonds11

About 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

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 (PubChem CID 142625508) has the molecular formula C35H29N9O11S3 and a molecular weight of 847.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID142625508
Molecular FormulaC35H29N9O11S3
Molecular Weight847.87 g/mol
Exact Mass847.11
IUPAC Name4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCc1cccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(Nc5ccc(/N=N/c6ccc(O)cc6N)cc5)c(S(=O)(=O)O)c4)c(N)c3c2O)c1
InChIInChI=1S/C35H29N9O11S3/c1-18-3-2-4-22(13-18)40-44-34-30(58(53,54)55)15-19-14-29(57(50,51)52)33(32(37)31(19)35(34)46)43-41-23-9-11-27(28(16-23)56(47,48)49)38-20-5-7-21(8-6-20)39-42-26-12-10-24(45)17-25(26)36/h2-17,38,45-46H,36-37H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/b42-39+,43-41+,44-40+
InChIKeyOYSOSNZKAQXFLM-AUVAVNHBSA-N
XLogP8.45
TPSA341.80 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.87
LogP ≤ 58.45
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'}

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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]-6-(cyclohexyldiazenyl)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 142625511
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-5-hydroxy-6-[(3-methylphenyl)diazenyl]-3-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 137117806
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
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-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
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
trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
CID 102058862
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(4-prop-2-enylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095396

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(Nc5ccc(/N=N/c6ccc(O)cc6N)cc5)c(S(=O)(=O)O)c4)c(N)c3c2O)c1.
What is the InChIKey of 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?
The InChIKey is OYSOSNZKAQXFLM-AUVAVNHBSA-N. The full InChI is InChI=1S/C35H29N9O11S3/c1-18-3-2-4-22(13-18)40-44-34-30(58(53,54)55)15-19-14-29(57(50,51)52)33(32(37)31(19)35(34)46)43-41-23-9-11-27(28(16-23)56(47,48)49)38-20-5-7-21(8-6-20)39-42-26-12-10-24(45)17-25(26)36/h2-17,38,45-46H,36-37H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)/b42-39+,43-41+,44-40+.
What are the key properties of 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?
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 has a molecular weight of 847.87 g/mol, XLogP of 8.45, 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]-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142625508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).