1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid

C21H17N3O8S2 — CID 3015253

IUPAC1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1c(N)cc(S(=O)(=O)O)cc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)
InChIKeyQESOMBMPKAMMLJ-UHFFFAOYSA-N
MW503.51 g/mol
LogP2.17
Rot. Bonds4

About 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 3015253) has the molecular formula C21H17N3O8S2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID3015253
Molecular FormulaC21H17N3O8S2
Molecular Weight503.51 g/mol
Exact Mass503.05
IUPAC Name1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1c(N)cc(S(=O)(=O)O)cc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32)
InChIKeyQESOMBMPKAMMLJ-UHFFFAOYSA-N
XLogP2.17
TPSA206.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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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
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
CID 131884015
CID 131884015
4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]benzoic acid
CID 25114303
1-amino-4-(4-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228693
1-amino-4-[4-[(4-aminophenyl)methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 15918691
5-amino-8-(2-methylanilino)-9,10-dioxoanthracene-1,6-disulfonic acid
CID 54241817
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
CID 71308378
CID 71308378
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
CID 45141594
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid (CID 3015253) is 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid is Cc1c(N)cc(S(=O)(=O)O)cc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is QESOMBMPKAMMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O8S2/c1-9-13(22)6-10(33(27,28)29)7-14(9)24-15-8-16(34(30,31)32)19(23)18-17(15)20(25)11-4-2-3-5-12(11)21(18)26/h2-8,24H,22-23H2,1H3,(H,27,28,29)(H,30,31,32).
What are the key properties of 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 503.51 g/mol, XLogP of 2.17, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 3015253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).