azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C14H12N2O7S — CID 3019694

IUPACazanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[NH4+]
InChIInChI=1S/C14H9NO7S.H3N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H3
InChIKeyOTBMPEMZTDBNAF-UHFFFAOYSA-N
MW352.32 g/mol
LogP0.74
Rot. Bonds1

About azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 3019694) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Nameazanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
PubChem CID3019694
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Nameazanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[NH4+]
InChIInChI=1S/C14H9NO7S.H3N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H3
InChIKeyOTBMPEMZTDBNAF-UHFFFAOYSA-N
XLogP0.74
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.74
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 3019694) is azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[NH4+].
What is the InChIKey of azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is OTBMPEMZTDBNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO7S.H3N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H3.
What are the key properties of azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?
azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 352.32 g/mol, XLogP of 0.74, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 3019694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).