7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C28H21N5O8S2 — CID 3544716

IUPAC7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C28H21N5O8S2/c29-19-5-11-23-18(13-19)14-26(43(39,40)41)27(28(23)35)33-31-21-8-3-17(4-9-21)16-1-6-20(7-2-16)30-32-24-12-10-22(34)15-25(24)42(36,37)38/h1-15,34-35H,29H2,(H,36,37,38)(H,39,40,41)/b32-30+,33-31+
InChIKeyLBGIGKKBCWDMBD-RRPBDJRISA-N
MW619.64 g/mol
LogP6.82
Rot. Bonds7

About 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 3544716) has the molecular formula C28H21N5O8S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID3544716
Molecular FormulaC28H21N5O8S2
Molecular Weight619.64 g/mol
Exact Mass619.08
IUPAC Name7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESNc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C28H21N5O8S2/c29-19-5-11-23-18(13-19)14-26(43(39,40)41)27(28(23)35)33-31-21-8-3-17(4-9-21)16-1-6-20(7-2-16)30-32-24-12-10-22(34)15-25(24)42(36,37)38/h1-15,34-35H,29H2,(H,36,37,38)(H,39,40,41)/b32-30+,33-31+
InChIKeyLBGIGKKBCWDMBD-RRPBDJRISA-N
XLogP6.82
TPSA224.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 56.82
H-Bond Donors ≤ 55
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

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-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-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
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
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135421948
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136880439

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 3544716) is 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1ccc2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)cc5S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is LBGIGKKBCWDMBD-RRPBDJRISA-N. The full InChI is InChI=1S/C28H21N5O8S2/c29-19-5-11-23-18(13-19)14-26(43(39,40)41)27(28(23)35)33-31-21-8-3-17(4-9-21)16-1-6-20(7-2-16)30-32-24-12-10-22(34)15-25(24)42(36,37)38/h1-15,34-35H,29H2,(H,36,37,38)(H,39,40,41)/b32-30+,33-31+.
What are the key properties of 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 619.64 g/mol, XLogP of 6.82, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 3544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).