acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid

C18H16N2O5S — CID 87799058

IUPACacenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1C=CC=CC1(N)S(=O)(=O)O.O=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H6O2.C6H10N2O3S/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;7-5-3-1-2-4-6(5,8)12(9,10)11/h1-6H;1-5H,7-8H2,(H,9,10,11)
InChIKeyDEPQMSLGJSQDLY-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.20
Rot. Bonds1

About acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid

acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 87799058) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Nameacenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID87799058
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Nameacenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid
SMILESNC1C=CC=CC1(N)S(=O)(=O)O.O=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H6O2.C6H10N2O3S/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;7-5-3-1-2-4-6(5,8)12(9,10)11/h1-6H;1-5H,7-8H2,(H,9,10,11)
InChIKeyDEPQMSLGJSQDLY-UHFFFAOYSA-N
XLogP1.20
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid (CID 87799058) is acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid is NC1C=CC=CC1(N)S(=O)(=O)O.O=C1C(=O)c2cccc3cccc1c23.
What is the InChIKey of acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is DEPQMSLGJSQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O2.C6H10N2O3S/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14;7-5-3-1-2-4-6(5,8)12(9,10)11/h1-6H;1-5H,7-8H2,(H,9,10,11).
What are the key properties of acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid?
acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 372.40 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene-1,2-dione;1,6-diaminocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 87799058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).