1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid

C36H24N6O21S6 — CID 166935823

IUPAC1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c(O)c6ccc(S(=O)(=O)O)c(O)c56)c5cc(S(=O)(=O)O)ccc45)c(S(=O)(=O)O)c3)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C36H24N6O21S6/c43-29-14-20(66(52,53)54)10-16-9-19(65(49,50)51)13-27(33(16)29)41-37-17-1-5-26(31(11-17)68(58,59)60)40-38-24-6-7-25(23-12-18(64(46,47)48)2-3-21(23)24)39-42-28-15-32(69(61,62)63)35(44)22-4-8-30(67(55,56)57)36(45)34(22)28/h1-15,43-45H,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,41-37+,42-39+
InChIKeyFPVNYWWATQZDFQ-DIBVGSBISA-N
MW1069.01 g/mol
LogP6.99
Rot. Bonds12

About 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid

1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid (PubChem CID 166935823) has the molecular formula C36H24N6O21S6 and a molecular weight of 1069.01 g/mol. Its IUPAC name is 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid.

Molecular Properties

Compound Name1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid
PubChem CID166935823
Molecular FormulaC36H24N6O21S6
Molecular Weight1069.01 g/mol
Exact Mass1067.93
IUPAC Name1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid
SMILESO=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c(O)c6ccc(S(=O)(=O)O)c(O)c56)c5cc(S(=O)(=O)O)ccc45)c(S(=O)(=O)O)c3)cc(S(=O)(=O)O)cc2c1
InChIInChI=1S/C36H24N6O21S6/c43-29-14-20(66(52,53)54)10-16-9-19(65(49,50)51)13-27(33(16)29)41-37-17-1-5-26(31(11-17)68(58,59)60)40-38-24-6-7-25(23-12-18(64(46,47)48)2-3-21(23)24)39-42-28-15-32(69(61,62)63)35(44)22-4-8-30(67(55,56)57)36(45)34(22)28/h1-15,43-45H,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,41-37+,42-39+
InChIKeyFPVNYWWATQZDFQ-DIBVGSBISA-N
XLogP6.99
TPSA461.07 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.01
LogP ≤ 56.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4,8-dihydroxy-3,7-disulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid
CID 166935815
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363750
4-[[2,4-dihydroxy-5-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136785108
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
CID 170840867
CID 170840867
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
CID 137176581
CID 137176581
N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
CID 136918683
CID 137221871
CID 137221871

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid?
The IUPAC name of 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid (CID 166935823) is 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid.
What is the SMILES notation for 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid?
The canonical SMILES for 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid is O=S(=O)(O)c1cc(O)c2c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c(O)c6ccc(S(=O)(=O)O)c(O)c56)c5cc(S(=O)(=O)O)ccc45)c(S(=O)(=O)O)c3)cc(S(=O)(=O)O)cc2c1.
What is the InChIKey of 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid?
The InChIKey is FPVNYWWATQZDFQ-DIBVGSBISA-N. The full InChI is InChI=1S/C36H24N6O21S6/c43-29-14-20(66(52,53)54)10-16-9-19(65(49,50)51)13-27(33(16)29)41-37-17-1-5-26(31(11-17)68(58,59)60)40-38-24-6-7-25(23-12-18(64(46,47)48)2-3-21(23)24)39-42-28-15-32(69(61,62)63)35(44)22-4-8-30(67(55,56)57)36(45)34(22)28/h1-15,43-45H,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/b40-38+,41-37+,42-39+.
What are the key properties of 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid?
1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid has a molecular weight of 1069.01 g/mol, XLogP of 6.99, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-4-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2,6-disulfonic acid is sourced from PubChem (CID 166935823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).