10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one

C34H54N2O — CID 175787044

IUPAC10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C=CC2=C1C(=O)C1=CC=NC1=N2
InChIInChI=1S/C34H54N2O/c1-3-5-7-9-11-13-15-17-19-21-25-34(26-22-20-18-16-14-12-10-8-6-4-2)27-23-30-31(34)32(37)29-24-28-35-33(29)36-30/h23-24,27-28H,3-22,25-26H2,1-2H3
InChIKeyQKOCJOUXOQMLOR-UHFFFAOYSA-N
MW506.82 g/mol
LogP10.41
Rot. Bonds22

About 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one

10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one (PubChem CID 175787044) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one.

Molecular Properties

Compound Name10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one
PubChem CID175787044
Molecular FormulaC34H54N2O
Molecular Weight506.82 g/mol
Exact Mass506.42
IUPAC Name10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C=CC2=C1C(=O)C1=CC=NC1=N2
InChIInChI=1S/C34H54N2O/c1-3-5-7-9-11-13-15-17-19-21-25-34(26-22-20-18-16-14-12-10-8-6-4-2)27-23-30-31(34)32(37)29-24-28-35-33(29)36-30/h23-24,27-28H,3-22,25-26H2,1-2H3
InChIKeyQKOCJOUXOQMLOR-UHFFFAOYSA-N
XLogP10.41
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one?
The IUPAC name of 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one (CID 175787044) is 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one.
What is the SMILES notation for 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one?
The canonical SMILES for 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one is CCCCCCCCCCCCC1(CCCCCCCCCCCC)C=CC2=C1C(=O)C1=CC=NC1=N2.
What is the InChIKey of 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one?
The InChIKey is QKOCJOUXOQMLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O/c1-3-5-7-9-11-13-15-17-19-21-25-34(26-22-20-18-16-14-12-10-8-6-4-2)27-23-30-31(34)32(37)29-24-28-35-33(29)36-30/h23-24,27-28H,3-22,25-26H2,1-2H3.
What are the key properties of 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one?
10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one has a molecular weight of 506.82 g/mol, XLogP of 10.41, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-didodecyl-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,6,11-pentaen-8-one is sourced from PubChem (CID 175787044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).