5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid

C21H16N2O8S2 — CID 54241817

IUPAC5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
SMILESCc1ccccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O
InChIInChI=1S/C21H16N2O8S2/c1-10-5-2-3-7-12(10)23-13-9-15(33(29,30)31)19(22)18-17(13)21(25)16-11(20(18)24)6-4-8-14(16)32(26,27)28/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyORAVAIXWZJTNBV-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.59
Rot. Bonds4

About 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid

5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid (PubChem CID 54241817) has the molecular formula C21H16N2O8S2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid.

Molecular Properties

Compound Name5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
PubChem CID54241817
Molecular FormulaC21H16N2O8S2
Molecular Weight488.50 g/mol
Exact Mass488.03
IUPAC Name5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
SMILESCc1ccccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O
InChIInChI=1S/C21H16N2O8S2/c1-10-5-2-3-7-12(10)23-13-9-15(33(29,30)31)19(22)18-17(13)21(25)16-11(20(18)24)6-4-8-14(16)32(26,27)28/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyORAVAIXWZJTNBV-UHFFFAOYSA-N
XLogP2.59
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
2-amino-5-[(4-amino-9,10-dioxo-3,8-disulfoanthracen-1-yl)amino]benzoic acid
CID 19091638
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57353094
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid?
The IUPAC name of 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid (CID 54241817) is 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid.
What is the SMILES notation for 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid?
The canonical SMILES for 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid is Cc1ccccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1c(cccc1S(=O)(=O)O)C2=O.
What is the InChIKey of 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid?
The InChIKey is ORAVAIXWZJTNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O8S2/c1-10-5-2-3-7-12(10)23-13-9-15(33(29,30)31)19(22)18-17(13)21(25)16-11(20(18)24)6-4-8-14(16)32(26,27)28/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid?
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid has a molecular weight of 488.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid is sourced from PubChem (CID 54241817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).