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

C16H14N4O10S3 — CID 165341644

IUPAC6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H14N4O10S3/c17-8-1-2-11(13(5-8)32(25,26)27)19-20-15-14(33(28,29)30)4-7-3-12(31(22,23)24)10(18)6-9(7)16(15)21/h1-6,21H,17-18H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)/b20-19+
InChIKeyQLKGCCKKCCMGEG-FMQUCBEESA-N
MW518.51 g/mol
LogP1.87
Rot. Bonds5

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

6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 165341644) has the molecular formula C16H14N4O10S3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID165341644
Molecular FormulaC16H14N4O10S3
Molecular Weight518.51 g/mol
Exact Mass517.99
IUPAC Name6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H14N4O10S3/c17-8-1-2-11(13(5-8)32(25,26)27)19-20-15-14(33(28,29)30)4-7-3-12(31(22,23)24)10(18)6-9(7)16(15)21/h1-6,21H,17-18H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)/b20-19+
InChIKeyQLKGCCKKCCMGEG-FMQUCBEESA-N
XLogP1.87
TPSA260.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
6-amino-3-[[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-fluorophenyl]-2-fluorophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 153382271
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
CID 137180855
CID 137180855
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 165341644) is 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N)cc3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is QLKGCCKKCCMGEG-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4O10S3/c17-8-1-2-11(13(5-8)32(25,26)27)19-20-15-14(33(28,29)30)4-7-3-12(31(22,23)24)10(18)6-9(7)16(15)21/h1-6,21H,17-18H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)/b20-19+.
What are the key properties of 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 518.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).