disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

C28H20N2Na2O8S2 — CID 20813002

IUPACdisodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(SOO[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H22N2O8S2.2Na/c1-15-9-11-19(23(13-15)39-38-37-33)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(34,35)36;;/h3-14,29-30,33H,1-2H3,(H,34,35,36);;/q;2*+1/p-2
InChIKeyHLJBCJWZHQXCMH-UHFFFAOYSA-L
MW622.59 g/mol
LogP-1.29
Rot. Bonds8

About disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate

disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (PubChem CID 20813002) has the molecular formula C28H20N2Na2O8S2 and a molecular weight of 622.59 g/mol. Its IUPAC name is disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
PubChem CID20813002
Molecular FormulaC28H20N2Na2O8S2
Molecular Weight622.59 g/mol
Exact Mass622.05
IUPAC Namedisodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
SMILESCc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(SOO[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H22N2O8S2.2Na/c1-15-9-11-19(23(13-15)39-38-37-33)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(34,35)36;;/h3-14,29-30,33H,1-2H3,(H,34,35,36);;/q;2*+1/p-2
InChIKeyHLJBCJWZHQXCMH-UHFFFAOYSA-L
XLogP-1.29
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 5-1.29
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 disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate with MolForge

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Related Compounds

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
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 22899498
azanium 2-[(16-ethoxycarbonyl-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]-5-methylbenzenesulfonate
CID 71432180
5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 171149334
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
hexasodium;4-[[4-(methylamino)-6-[4-[2-[4-[[4-(methylamino)-6-(2-oxidoperoxysulfanyl-4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
CID 58683317
9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
CID 159706435
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
methyl 14-methyl-10-[4-methyl-2-(trioxidanylsulfanyl)anilino]-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
CID 58883598
1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
CID 22756931

Frequently Asked Questions

What is the IUPAC name of disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The IUPAC name of disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate (CID 20813002) is disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate.
What is the SMILES notation for disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The canonical SMILES for disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is Cc1ccc(Nc2cccc3c2C(=O)c2cccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(SOO[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
The InChIKey is HLJBCJWZHQXCMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H22N2O8S2.2Na/c1-15-9-11-19(23(13-15)39-38-37-33)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(34,35)36;;/h3-14,29-30,33H,1-2H3,(H,34,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate?
disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate has a molecular weight of 622.59 g/mol, XLogP of -1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate is sourced from PubChem (CID 20813002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).