2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione

C35H36N2O2S — CID 102387677

IUPAC2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C35H36N2O2S/c38-34-27-18-14-16-26-17-15-19-28(33(26)27)35(39)37(34)25-13-7-5-3-1-2-4-6-12-24-36-29-20-8-10-22-31(29)40-32-23-11-9-21-30(32)36/h8-11,14-23H,1-7,12-13,24-25H2
InChIKeyRUAYRNATXBTPSW-UHFFFAOYSA-N
MW548.75 g/mol
LogP9.25
Rot. Bonds12

About 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione

2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 102387677) has the molecular formula C35H36N2O2S and a molecular weight of 548.75 g/mol. Its IUPAC name is 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione
PubChem CID102387677
Molecular FormulaC35H36N2O2S
Molecular Weight548.75 g/mol
Exact Mass548.25
IUPAC Name2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C35H36N2O2S/c38-34-27-18-14-16-26-17-15-19-28(33(26)27)35(39)37(34)25-13-7-5-3-1-2-4-6-12-24-36-29-20-8-10-22-31(29)40-32-23-11-9-21-30(32)36/h8-11,14-23H,1-7,12-13,24-25H2
InChIKeyRUAYRNATXBTPSW-UHFFFAOYSA-N
XLogP9.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(2-phenothiazin-10-ylethoxy)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 102179245
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
1-[3-(2-oxobenzo[cd]indol-1-yl)propyl]benzo[cd]indol-2-one
CID 15023408
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
CID 123466795
1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 43509847
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340

Frequently Asked Questions

What is the IUPAC name of 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione (CID 102387677) is 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is RUAYRNATXBTPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O2S/c38-34-27-18-14-16-26-17-15-19-28(33(26)27)35(39)37(34)25-13-7-5-3-1-2-4-6-12-24-36-29-20-8-10-22-31(29)40-32-23-11-9-21-30(32)36/h8-11,14-23H,1-7,12-13,24-25H2.
What are the key properties of 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione?
2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 548.75 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-phenothiazin-10-ylundecyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102387677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).