1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal

C34H28N4O5 — CID 158131860

IUPAC1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
SMILESCCC=O.CCc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12N2O2.C14H10N2O2.C3H6O/c1-2-13-18-12-8-7-11-14(15(12)19-13)17(21)10-6-4-3-5-9(10)16(11)20;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;1-2-3-4/h3-8H,2H2,1H3,(H,18,19);1-6H,15-16H2;3H,2H2,1H3
InChIKeyFSWIUZJTVZBEFF-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.12
Rot. Bonds2

About 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal

1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal (PubChem CID 158131860) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal.

Molecular Properties

Compound Name1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
PubChem CID158131860
Molecular FormulaC34H28N4O5
Molecular Weight572.62 g/mol
Exact Mass572.21
IUPAC Name1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
SMILESCCC=O.CCc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12N2O2.C14H10N2O2.C3H6O/c1-2-13-18-12-8-7-11-14(15(12)19-13)17(21)10-6-4-3-5-9(10)16(11)20;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;1-2-3-4/h3-8H,2H2,1H3,(H,18,19);1-6H,15-16H2;3H,2H2,1H3
InChIKeyFSWIUZJTVZBEFF-UHFFFAOYSA-N
XLogP5.12
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.12
H-Bond Donors ≤ 53
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 10496003
1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
CID 161100297
2-phenyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 11674223
1,2-diaminoanthracene-9,10-dione;methanedithione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
CID 169431484
1,2,5,6-tetraaminoanthracene-9,10-dione
CID 59253850
2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372105
2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 102455931
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
CID 157065645
2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357961
disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
CID 56649144
2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357965
1-amino-2-sulfanylanthracene-9,10-dione
CID 2749871

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal?
The IUPAC name of 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal (CID 158131860) is 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal.
What is the SMILES notation for 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal?
The canonical SMILES for 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal is CCC=O.CCc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.Nc1ccc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal?
The InChIKey is FSWIUZJTVZBEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2.C14H10N2O2.C3H6O/c1-2-13-18-12-8-7-11-14(15(12)19-13)17(21)10-6-4-3-5-9(10)16(11)20;15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17;1-2-3-4/h3-8H,2H2,1H3,(H,18,19);1-6H,15-16H2;3H,2H2,1H3.
What are the key properties of 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal?
1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal has a molecular weight of 572.62 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal is sourced from PubChem (CID 158131860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).