tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

C44H30N8Na4O18S4 — CID 165363997

IUPACtetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESO=c1c(Cc2c(O)cc(O)c(Cc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)c(O)cc3O)c2/N=N/c2ccc(S(=O)(=O)[O-])cc2)c/c(=N/Nc2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=N\Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H34N8O18S4.4Na/c53-37-21-40(56)35(49-45-25-1-9-29(10-2-25)71(59,60)61)19-23(37)17-33-38(54)22-39(55)34(41(33)51-47-27-5-13-31(14-6-27)73(65,66)67)18-24-20-36(50-46-26-3-11-30(12-4-26)72(62,63)64)44(58)42(43(24)57)52-48-28-7-15-32(16-8-28)74(68,69)70;;;;/h1-16,19-22,46,48,53-56H,17-18H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4/b49-45+,50-36-,51-47+,52-42-;;;;
InChIKeyVVBRPYUBYHSSRY-QRXDMDOVSA-J
MW1178.99 g/mol
LogP-8.39
Rot. Bonds16

About tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate

tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (PubChem CID 165363997) has the molecular formula C44H30N8Na4O18S4 and a molecular weight of 1178.99 g/mol. Its IUPAC name is tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
PubChem CID165363997
Molecular FormulaC44H30N8Na4O18S4
Molecular Weight1178.99 g/mol
Exact Mass1178.02
IUPAC Nametetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
SMILESO=c1c(Cc2c(O)cc(O)c(Cc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)c(O)cc3O)c2/N=N/c2ccc(S(=O)(=O)[O-])cc2)c/c(=N/Nc2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=N\Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H34N8O18S4.4Na/c53-37-21-40(56)35(49-45-25-1-9-29(10-2-25)71(59,60)61)19-23(37)17-33-38(54)22-39(55)34(41(33)51-47-27-5-13-31(14-6-27)73(65,66)67)18-24-20-36(50-46-26-3-11-30(12-4-26)72(62,63)64)44(58)42(43(24)57)52-48-28-7-15-32(16-8-28)74(68,69)70;;;;/h1-16,19-22,46,48,53-56H,17-18H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4/b49-45+,50-36-,51-47+,52-42-;;;;
InChIKeyVVBRPYUBYHSSRY-QRXDMDOVSA-J
XLogP-8.39
TPSA442.08 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.99
LogP ≤ 5-8.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate with MolForge

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Related Compounds

disodium;5-nitro-2-[[(3E,5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate
CID 20846427
disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate
CID 57354680
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
disodium;4-[[(3E,5Z)-4,6-dioxo-3,5-bis(phenylhydrazinylidene)cyclohexen-1-yl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 170847401
CID 170845739
CID 170845739
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
sodium 4-[(2E)-2-[(5Z)-5-[(2-ethylphenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 91617503
sodium 4-hydroxy-3-[(2E)-2-[(5Z)-5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate
CID 6366306
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The IUPAC name of tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate (CID 165363997) is tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate.
What is the SMILES notation for tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The canonical SMILES for tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is O=c1c(Cc2c(O)cc(O)c(Cc3cc(/N=N/c4ccc(S(=O)(=O)[O-])cc4)c(O)cc3O)c2/N=N/c2ccc(S(=O)(=O)[O-])cc2)c/c(=N/Nc2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=N\Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
The InChIKey is VVBRPYUBYHSSRY-QRXDMDOVSA-J. The full InChI is InChI=1S/C44H34N8O18S4.4Na/c53-37-21-40(56)35(49-45-25-1-9-29(10-2-25)71(59,60)61)19-23(37)17-33-38(54)22-39(55)34(41(33)51-47-27-5-13-31(14-6-27)73(65,66)67)18-24-20-36(50-46-26-3-11-30(12-4-26)72(62,63)64)44(58)42(43(24)57)52-48-28-7-15-32(16-8-28)74(68,69)70;;;;/h1-16,19-22,46,48,53-56H,17-18H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4/b49-45+,50-36-,51-47+,52-42-;;;;.
What are the key properties of tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate?
tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate has a molecular weight of 1178.99 g/mol, XLogP of -8.39, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[(2Z)-2-[(5Z)-3-[[3-[[2,4-dihydroxy-5-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dihydroxy-2-[(4-sulfonatophenyl)diazenyl]phenyl]methyl]-4,6-dioxo-5-[(4-sulfonatophenyl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonate is sourced from PubChem (CID 165363997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).