7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one

C29H45NOS2 — CID 122388082

IUPAC7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2ccsc2c2sccc21
InChIInChI=1S/C29H45NOS2/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)23-30-26-20-22-33-28(26)27-25(29(30)31)19-21-32-27/h19-22,24H,3-18,23H2,1-2H3
InChIKeyZYKJKSZDKDZPEW-UHFFFAOYSA-N
MW487.82 g/mol
LogP10.18
Rot. Bonds18

About 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one

7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one (PubChem CID 122388082) has the molecular formula C29H45NOS2 and a molecular weight of 487.82 g/mol. Its IUPAC name is 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one.

Molecular Properties

Compound Name7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
PubChem CID122388082
Molecular FormulaC29H45NOS2
Molecular Weight487.82 g/mol
Exact Mass487.29
IUPAC Name7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2ccsc2c2sccc21
InChIInChI=1S/C29H45NOS2/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)23-30-26-20-22-33-28(26)27-25(29(30)31)19-21-32-27/h19-22,24H,3-18,23H2,1-2H3
InChIKeyZYKJKSZDKDZPEW-UHFFFAOYSA-N
XLogP10.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The IUPAC name of 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one (CID 122388082) is 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one.
What is the SMILES notation for 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The canonical SMILES for 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2ccsc2c2sccc21.
What is the InChIKey of 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
The InChIKey is ZYKJKSZDKDZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NOS2/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)23-30-26-20-22-33-28(26)27-25(29(30)31)19-21-32-27/h19-22,24H,3-18,23H2,1-2H3.
What are the key properties of 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one?
7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one has a molecular weight of 487.82 g/mol, XLogP of 10.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-octyldodecyl)-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one is sourced from PubChem (CID 122388082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).