2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

C23H26N6O19S6 — CID 59858620

IUPAC2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
SMILES[H]/N=c1\c(C)c(N)/c(=N\Nc2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)c(=O)\c1=N\Nc1ccc(S(=O)(=O)CCOSOOO)cc1S(=O)(=O)O
InChIInChI=1S/C23H26N6O19S6/c1-12-19(24)21(28-26-15-4-2-13(10-17(15)53(37,38)39)51(33,34)8-6-43-49-47-45-31)23(30)22(20(12)25)29-27-16-5-3-14(11-18(16)54(40,41)42)52(35,36)9-7-44-50-48-46-32/h2-5,10-11,24,26-27,31-32H,6-9,25H2,1H3,(H,37,38,39)(H,40,41,42)/b24-19+,28-21+,29-22+
InChIKeyOIJPSYUUJVYVFA-YUZQOUSWSA-N
MW882.89 g/mol
LogP-0.81
Rot. Bonds20

About 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid

2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (PubChem CID 59858620) has the molecular formula C23H26N6O19S6 and a molecular weight of 882.89 g/mol. Its IUPAC name is 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
PubChem CID59858620
Molecular FormulaC23H26N6O19S6
Molecular Weight882.89 g/mol
Exact Mass881.96
IUPAC Name2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
SMILES[H]/N=c1\c(C)c(N)/c(=N\Nc2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)c(=O)\c1=N\Nc1ccc(S(=O)(=O)CCOSOOO)cc1S(=O)(=O)O
InChIInChI=1S/C23H26N6O19S6/c1-12-19(24)21(28-26-15-4-2-13(10-17(15)53(37,38)39)51(33,34)8-6-43-49-47-45-31)23(30)22(20(12)25)29-27-16-5-3-14(11-18(16)54(40,41)42)52(35,36)9-7-44-50-48-46-32/h2-5,10-11,24,26-27,31-32H,6-9,25H2,1H3,(H,37,38,39)(H,40,41,42)/b24-19+,28-21+,29-22+
InChIKeyOIJPSYUUJVYVFA-YUZQOUSWSA-N
XLogP-0.81
TPSA388.58 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.89
LogP ≤ 5-0.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?
The IUPAC name of 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid (CID 59858620) is 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is [H]/N=c1\c(C)c(N)/c(=N\Nc2ccc(S(=O)(=O)CCOSOOO)cc2S(=O)(=O)O)c(=O)\c1=N\Nc1ccc(S(=O)(=O)CCOSOOO)cc1S(=O)(=O)O.
What is the InChIKey of 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?
The InChIKey is OIJPSYUUJVYVFA-YUZQOUSWSA-N. The full InChI is InChI=1S/C23H26N6O19S6/c1-12-19(24)21(28-26-15-4-2-13(10-17(15)53(37,38)39)51(33,34)8-6-43-49-47-45-31)23(30)22(20(12)25)29-27-16-5-3-14(11-18(16)54(40,41)42)52(35,36)9-7-44-50-48-46-32/h2-5,10-11,24,26-27,31-32H,6-9,25H2,1H3,(H,37,38,39)(H,40,41,42)/b24-19+,28-21+,29-22+.
What are the key properties of 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid?
2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid has a molecular weight of 882.89 g/mol, XLogP of -0.81, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 59858620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).