ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene

C21H31N — CID 143267185

IUPACethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene
SMILESCC.CCC1(C)CCc2cc3c(nc2CC1)C=CC(C)C=C3
InChIInChI=1S/C19H25N.C2H6/c1-4-19(3)11-9-16-13-15-7-5-14(2)6-8-17(15)20-18(16)10-12-19;1-2/h5-8,13-14H,4,9-12H2,1-3H3;1-2H3
InChIKeyRZGRQLOHAMQDFE-UHFFFAOYSA-N
MW297.49 g/mol
LogP6.08
Rot. Bonds1

About ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene

ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene (PubChem CID 143267185) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene.

Molecular Properties

Compound Nameethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene
PubChem CID143267185
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Nameethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene
SMILESCC.CCC1(C)CCc2cc3c(nc2CC1)C=CC(C)C=C3
InChIInChI=1S/C19H25N.C2H6/c1-4-19(3)11-9-16-13-15-7-5-14(2)6-8-17(15)20-18(16)10-12-19;1-2/h5-8,13-14H,4,9-12H2,1-3H3;1-2H3
InChIKeyRZGRQLOHAMQDFE-UHFFFAOYSA-N
XLogP6.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene?
The IUPAC name of ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene (CID 143267185) is ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene.
What is the SMILES notation for ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene?
The canonical SMILES for ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene is CC.CCC1(C)CCc2cc3c(nc2CC1)C=CC(C)C=C3.
What is the InChIKey of ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene?
The InChIKey is RZGRQLOHAMQDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N.C2H6/c1-4-19(3)11-9-16-13-15-7-5-14(2)6-8-17(15)20-18(16)10-12-19;1-2/h5-8,13-14H,4,9-12H2,1-3H3;1-2H3.
What are the key properties of ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene?
ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene has a molecular weight of 297.49 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;14-ethyl-6,14-dimethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1,3(9),4,7,10-pentaene is sourced from PubChem (CID 143267185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).