4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C28H22N8O11S3 — CID 135853970

IUPAC4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(O)c4c3N)cc2)c(O)c1
InChIInChI=1S/C28H22N8O11S3/c29-15-1-10-20(21(37)13-15)34-31-16-2-4-17(5-3-16)32-35-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)30)36-33-18-6-8-19(9-7-18)48(39,40)41/h1-13,37-38H,29-30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b34-31+,35-32+,36-33+
InChIKeyDUAVAWDTTLCFDA-JCLOTSFOSA-N
MW742.73 g/mol
LogP6.40
Rot. Bonds9

About 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135853970) has the molecular formula C28H22N8O11S3 and a molecular weight of 742.73 g/mol. Its IUPAC name is 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID135853970
Molecular FormulaC28H22N8O11S3
Molecular Weight742.73 g/mol
Exact Mass742.06
IUPAC Name4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(O)c4c3N)cc2)c(O)c1
InChIInChI=1S/C28H22N8O11S3/c29-15-1-10-20(21(37)13-15)34-31-16-2-4-17(5-3-16)32-35-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)30)36-33-18-6-8-19(9-7-18)48(39,40)41/h1-13,37-38H,29-30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b34-31+,35-32+,36-33+
InChIKeyDUAVAWDTTLCFDA-JCLOTSFOSA-N
XLogP6.40
TPSA329.77 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500742.73
LogP ≤ 56.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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-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 170854187
CID 170854187
ACID BLACK 41 (C.I. 20480)
CID 137228286
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-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
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
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
CID 170845335
CID 170845335
CID 137180855
CID 137180855
CID 137221871
CID 137221871

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135853970) is 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(O)c4c3N)cc2)c(O)c1.
What is the InChIKey of 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is DUAVAWDTTLCFDA-JCLOTSFOSA-N. The full InChI is InChI=1S/C28H22N8O11S3/c29-15-1-10-20(21(37)13-15)34-31-16-2-4-17(5-3-16)32-35-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)30)36-33-18-6-8-19(9-7-18)48(39,40)41/h1-13,37-38H,29-30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b34-31+,35-32+,36-33+.
What are the key properties of 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 742.73 g/mol, XLogP of 6.40, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135853970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).