4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid

C15H13N3O4S — CID 129145165

IUPAC4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid
SMILES[H]/N=C1\c2ccccc2C(=O)c2c(N)cc(S(=O)(=O)O)c(NC)c21
InChIInChI=1S/C15H13N3O4S/c1-18-14-10(23(20,21)22)6-9(16)11-12(14)13(17)7-4-2-3-5-8(7)15(11)19/h2-6,17-18H,16H2,1H3,(H,20,21,22)/b17-13+
InChIKeyQEKRGODDLHTQEK-GHRIWEEISA-N
MW331.35 g/mol
LogP1.52
Rot. Bonds2

About 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid

4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid (PubChem CID 129145165) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid
PubChem CID129145165
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid
SMILES[H]/N=C1\c2ccccc2C(=O)c2c(N)cc(S(=O)(=O)O)c(NC)c21
InChIInChI=1S/C15H13N3O4S/c1-18-14-10(23(20,21)22)6-9(16)11-12(14)13(17)7-4-2-3-5-8(7)15(11)19/h2-6,17-18H,16H2,1H3,(H,20,21,22)/b17-13+
InChIKeyQEKRGODDLHTQEK-GHRIWEEISA-N
XLogP1.52
TPSA133.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56694105
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
CID 174871470
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 169359908
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-3-bromo-1-(methylamino)anthracene-9,10-dione
CID 151786578
5-methyl-9,10-dioxoanthracene-1-sulfonic acid
CID 89441677
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid?
The IUPAC name of 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid (CID 129145165) is 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid.
What is the SMILES notation for 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid?
The canonical SMILES for 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid is [H]/N=C1\c2ccccc2C(=O)c2c(N)cc(S(=O)(=O)O)c(NC)c21.
What is the InChIKey of 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid?
The InChIKey is QEKRGODDLHTQEK-GHRIWEEISA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-18-14-10(23(20,21)22)6-9(16)11-12(14)13(17)7-4-2-3-5-8(7)15(11)19/h2-6,17-18H,16H2,1H3,(H,20,21,22)/b17-13+.
What are the key properties of 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid?
4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid has a molecular weight of 331.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid is sourced from PubChem (CID 129145165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).