5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone

C18H22N2O4S2 — CID 66897031

IUPAC5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
SMILESCCCCCn1c(=O)c2sc3c(=O)n(CCCCC)c(=O)c3sc2c1=O
InChIInChI=1S/C18H22N2O4S2/c1-3-5-7-9-19-15(21)11-12(16(19)22)26-14-13(25-11)17(23)20(18(14)24)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyZWVGVSWAQRWMEM-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.98
Rot. Bonds8

About 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone

5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone (PubChem CID 66897031) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone.

Molecular Properties

Compound Name5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
PubChem CID66897031
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
SMILESCCCCCn1c(=O)c2sc3c(=O)n(CCCCC)c(=O)c3sc2c1=O
InChIInChI=1S/C18H22N2O4S2/c1-3-5-7-9-19-15(21)11-12(16(19)22)26-14-13(25-11)17(23)20(18(14)24)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyZWVGVSWAQRWMEM-UHFFFAOYSA-N
XLogP2.98
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone?
The IUPAC name of 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone (CID 66897031) is 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone.
What is the SMILES notation for 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone?
The canonical SMILES for 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone is CCCCCn1c(=O)c2sc3c(=O)n(CCCCC)c(=O)c3sc2c1=O.
What is the InChIKey of 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone?
The InChIKey is ZWVGVSWAQRWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-3-5-7-9-19-15(21)11-12(16(19)22)26-14-13(25-11)17(23)20(18(14)24)10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone?
5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone has a molecular weight of 394.52 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone is sourced from PubChem (CID 66897031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).