3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane

C33H34N2O10S2 — CID 157188673

IUPAC3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
SMILESC.Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C32H30N2O10S2.CH4/c1-13-11-15(3)31(45(39,40)41)17(5)27(13)33-19-7-8-20(34-28-14(2)12-16(4)32(18(28)6)46(42,43)44)24-23(19)29(37)25-21(35)9-10-22(36)26(25)30(24)38;/h7-12,33-36H,1-6H3,(H,39,40,41)(H,42,43,44);1H4
InChIKeyAPKXNLJYZFDQLL-UHFFFAOYSA-N
MW682.77 g/mol
LogP6.34
Rot. Bonds6

About 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane

3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane (PubChem CID 157188673) has the molecular formula C33H34N2O10S2 and a molecular weight of 682.77 g/mol. Its IUPAC name is 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane.

Molecular Properties

Compound Name3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
PubChem CID157188673
Molecular FormulaC33H34N2O10S2
Molecular Weight682.77 g/mol
Exact Mass682.17
IUPAC Name3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
SMILESC.Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C32H30N2O10S2.CH4/c1-13-11-15(3)31(45(39,40)41)17(5)27(13)33-19-7-8-20(34-28-14(2)12-16(4)32(18(28)6)46(42,43)44)24-23(19)29(37)25-21(35)9-10-22(36)26(25)30(24)38;/h7-12,33-36H,1-6H3,(H,39,40,41)(H,42,43,44);1H4
InChIKeyAPKXNLJYZFDQLL-UHFFFAOYSA-N
XLogP6.34
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 56.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane with MolForge

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Related Compounds

1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
CID 3020523
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
CID 175981713
CID 175981713
3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 22899498

Frequently Asked Questions

What is the IUPAC name of 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane?
The IUPAC name of 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) is 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane.
What is the SMILES notation for 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane?
The canonical SMILES for 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane is C.Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane?
The InChIKey is APKXNLJYZFDQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O10S2.CH4/c1-13-11-15(3)31(45(39,40)41)17(5)27(13)33-19-7-8-20(34-28-14(2)12-16(4)32(18(28)6)46(42,43)44)24-23(19)29(37)25-21(35)9-10-22(36)26(25)30(24)38;/h7-12,33-36H,1-6H3,(H,39,40,41)(H,42,43,44);1H4.
What are the key properties of 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane?
3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane has a molecular weight of 682.77 g/mol, XLogP of 6.34, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane is sourced from PubChem (CID 157188673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).