3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid

C40H24N8O18S6 — CID 6455026

IUPAC3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid
SMILESO=S(=O)(O)c1cc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)cc2c(S(=O)(=O)O)cc(/N=N/c3cc(S(=O)(=O)O)c4cc(-n5nc6ccc7c(S(=O)(=O)O)cccc7c6n5)cc(S(=O)(=O)O)c4c3)cc12
InChIInChI=1S/C40H24N8O18S6/c49-67(50,51)33-5-1-3-25-23(33)7-9-31-39(25)45-47(43-31)21-15-29-27(37(17-21)71(61,62)63)11-19(13-35(29)69(55,56)57)41-42-20-12-28-30(36(14-20)70(58,59)60)16-22(18-38(28)72(64,65)66)48-44-32-10-8-24-26(40(32)46-48)4-2-6-34(24)68(52,53)54/h1-18H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b42-41+
InChIKeyYLOLCHXXQVKWKZ-WQVHNPAPSA-N
MW1097.07 g/mol
LogP5.66
Rot. Bonds10

About 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid

3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid (PubChem CID 6455026) has the molecular formula C40H24N8O18S6 and a molecular weight of 1097.07 g/mol. Its IUPAC name is 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid
PubChem CID6455026
Molecular FormulaC40H24N8O18S6
Molecular Weight1097.07 g/mol
Exact Mass1095.95
IUPAC Name3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid
SMILESO=S(=O)(O)c1cc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)cc2c(S(=O)(=O)O)cc(/N=N/c3cc(S(=O)(=O)O)c4cc(-n5nc6ccc7c(S(=O)(=O)O)cccc7c6n5)cc(S(=O)(=O)O)c4c3)cc12
InChIInChI=1S/C40H24N8O18S6/c49-67(50,51)33-5-1-3-25-23(33)7-9-31-39(25)45-47(43-31)21-15-29-27(37(17-21)71(61,62)63)11-19(13-35(29)69(55,56)57)41-42-20-12-28-30(36(14-20)70(58,59)60)16-22(18-38(28)72(64,65)66)48-44-32-10-8-24-26(40(32)46-48)4-2-6-34(24)68(52,53)54/h1-18H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b42-41+
InChIKeyYLOLCHXXQVKWKZ-WQVHNPAPSA-N
XLogP5.66
TPSA412.36 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.07
LogP ≤ 55.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 102208406
2-[4-sulfo-3-[2-[2-sulfo-5-[[4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
CID 170850168
3-(methylideneamino)naphthalene-1,5-disulfonic acid
CID 89357618
trisodium;2-[4-[(E)-2-(4-chloro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-6-sulfonate
CID 6447350
7-[[4-[[4-[[4-[[1-hydroxy-6-(5-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid;bis(sulfur trioxide)
CID 159490402
5-[[4-(sulfomethylamino)phenyl]diazenyl]-2-[2-[2-sulfo-4-[5-(trioxidanylsulfanyl)benzo[e]benzotriazol-2-yl]phenyl]ethenyl]benzenesulfonic acid
CID 58880546
2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
CID 102019172
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
CID 170844723
CID 170844723
methyl 2-[2-[2-methoxysulfonyl-4-(5-methylbenzo[e]benzotriazol-2-yl)phenyl]ethenyl]-5-[[4-(7-sulfinooxybenzo[e]benzotriazol-2-yl)phenyl]diazenyl]benzenesulfonate
CID 88979573
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218

Frequently Asked Questions

What is the IUPAC name of 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid (CID 6455026) is 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid is O=S(=O)(O)c1cc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)cc2c(S(=O)(=O)O)cc(/N=N/c3cc(S(=O)(=O)O)c4cc(-n5nc6ccc7c(S(=O)(=O)O)cccc7c6n5)cc(S(=O)(=O)O)c4c3)cc12.
What is the InChIKey of 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid?
The InChIKey is YLOLCHXXQVKWKZ-WQVHNPAPSA-N. The full InChI is InChI=1S/C40H24N8O18S6/c49-67(50,51)33-5-1-3-25-23(33)7-9-31-39(25)45-47(43-31)21-15-29-27(37(17-21)71(61,62)63)11-19(13-35(29)69(55,56)57)41-42-20-12-28-30(36(14-20)70(58,59)60)16-22(18-38(28)72(64,65)66)48-44-32-10-8-24-26(40(32)46-48)4-2-6-34(24)68(52,53)54/h1-18H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b42-41+.
What are the key properties of 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid?
3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid has a molecular weight of 1097.07 g/mol, XLogP of 5.66, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,8-disulfo-6-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalen-2-yl]diazenyl]-7-(6-sulfobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 6455026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).