3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate

C32H28N2O8S2-2 — CID 22899498

IUPAC3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(SOO[O-])c(C)c1Nc1cccc2c1C(=O)c1c(Nc3c(C)cc(C)c(S(=O)(=O)[O-])c3C)cccc1C2=O
InChIInChI=1S/C32H30N2O8S2/c1-15-13-17(3)31(43-42-41-37)19(5)27(15)33-23-11-7-9-21-25(23)30(36)26-22(29(21)35)10-8-12-24(26)34-28-16(2)14-18(4)32(20(28)6)44(38,39)40/h7-14,33-34,37H,1-6H3,(H,38,39,40)/p-2
InChIKeyZQNWAHGSZUGSRA-UHFFFAOYSA-L
MW632.72 g/mol
LogP5.93
Rot. Bonds8

About 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate

3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate (PubChem CID 22899498) has the molecular formula C32H28N2O8S2-2 and a molecular weight of 632.72 g/mol. Its IUPAC name is 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
PubChem CID22899498
Molecular FormulaC32H28N2O8S2-2
Molecular Weight632.72 g/mol
Exact Mass632.13
IUPAC Name3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(SOO[O-])c(C)c1Nc1cccc2c1C(=O)c1c(Nc3c(C)cc(C)c(S(=O)(=O)[O-])c3C)cccc1C2=O
InChIInChI=1S/C32H30N2O8S2/c1-15-13-17(3)31(43-42-41-37)19(5)27(15)33-23-11-7-9-21-25(23)30(36)26-22(29(21)35)10-8-12-24(26)34-28-16(2)14-18(4)32(20(28)6)44(38,39)40/h7-14,33-34,37H,1-6H3,(H,38,39,40)/p-2
InChIKeyZQNWAHGSZUGSRA-UHFFFAOYSA-L
XLogP5.93
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 20813002
9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
CID 159706435
3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
CID 157188673
1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
CID 22756931
disodium;3-[[4-amino-9,10-dioxo-3-[2-sulfonato-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 11969493
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 89189273
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
2-[3-[[5-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylphenyl]-N-(chloromethyl)acetamide
CID 22899489
2,6-dimethylbenzenesulfonate
CID 3015432
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934
4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3-oxidoperoxysulfanylbenzenesulfonate
CID 58814461

Frequently Asked Questions

What is the IUPAC name of 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate (CID 22899498) is 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(SOO[O-])c(C)c1Nc1cccc2c1C(=O)c1c(Nc3c(C)cc(C)c(S(=O)(=O)[O-])c3C)cccc1C2=O.
What is the InChIKey of 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The InChIKey is ZQNWAHGSZUGSRA-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H30N2O8S2/c1-15-13-17(3)31(43-42-41-37)19(5)27(15)33-23-11-7-9-21-25(23)30(36)26-22(29(21)35)10-8-12-24(26)34-28-16(2)14-18(4)32(20(28)6)44(38,39)40/h7-14,33-34,37H,1-6H3,(H,38,39,40)/p-2.
What are the key properties of 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate has a molecular weight of 632.72 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 22899498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).