disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate

C28H20N2Na2O10S2 — CID 164511878

IUPACdisodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-9-19(31)25-23(17)27(33)26-20(32)10-8-18(24(26)28(25)34)30-16-6-4-14(2)12-22(16)42(38,39)40;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKeyLSOBEVFVUSIMGA-UHFFFAOYSA-L
MW654.59 g/mol
LogP-2.21
Rot. Bonds6

About disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate

disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate (PubChem CID 164511878) has the molecular formula C28H20N2Na2O10S2 and a molecular weight of 654.59 g/mol. Its IUPAC name is disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
PubChem CID164511878
Molecular FormulaC28H20N2Na2O10S2
Molecular Weight654.59 g/mol
Exact Mass654.04
IUPAC Namedisodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-9-19(31)25-23(17)27(33)26-20(32)10-8-18(24(26)28(25)34)30-16-6-4-14(2)12-22(16)42(38,39)40;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKeyLSOBEVFVUSIMGA-UHFFFAOYSA-L
XLogP-2.21
TPSA213.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.59
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate with MolForge

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Related Compounds

1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
disodium;5-methyl-2-[[5-(4-methyl-2-oxidoperoxysulfanylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 20813002
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
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-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23691993
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
2-hydroxy-N,5-dimethylbenzenesulfonamide
CID 70460413

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate?
The IUPAC name of disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate (CID 164511878) is disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate.
What is the SMILES notation for disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate?
The canonical SMILES for disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate is Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(O)ccc(Nc4ccc(C)cc4S(=O)(=O)[O-])c2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate?
The InChIKey is LSOBEVFVUSIMGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H22N2O10S2.2Na/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-9-19(31)25-23(17)27(33)26-20(32)10-8-18(24(26)28(25)34)30-16-6-4-14(2)12-22(16)42(38,39)40;;/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate?
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate has a molecular weight of 654.59 g/mol, XLogP of -2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate is sourced from PubChem (CID 164511878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).