ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene

C22H37N — CID 155589593

IUPACethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene
SMILESCC.CC.CCC1=C/C=C2/C=CC(C)(C)C=N/C2=C/C(C)(C)C1
InChIInChI=1S/C18H25N.2C2H6/c1-6-14-7-8-15-9-10-17(2,3)13-19-16(15)12-18(4,5)11-14;2*1-2/h7-10,12-13H,6,11H2,1-5H3;2*1-2H3/b14-7?,15-8-,16-12+;;
InChIKeyKXNPOJKQGBRTBF-NSRHLYAHSA-N
MW315.55 g/mol
LogP7.28
Rot. Bonds1

About ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene

ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene (PubChem CID 155589593) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene.

Molecular Properties

Compound Nameethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene
PubChem CID155589593
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Nameethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene
SMILESCC.CC.CCC1=C/C=C2/C=CC(C)(C)C=N/C2=C/C(C)(C)C1
InChIInChI=1S/C18H25N.2C2H6/c1-6-14-7-8-15-9-10-17(2,3)13-19-16(15)12-18(4,5)11-14;2*1-2/h7-10,12-13H,6,11H2,1-5H3;2*1-2H3/b14-7?,15-8-,16-12+;;
InChIKeyKXNPOJKQGBRTBF-NSRHLYAHSA-N
XLogP7.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene?
The IUPAC name of ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene (CID 155589593) is ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene.
What is the SMILES notation for ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene?
The canonical SMILES for ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene is CC.CC.CCC1=C/C=C2/C=CC(C)(C)C=N/C2=C/C(C)(C)C1.
What is the InChIKey of ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene?
The InChIKey is KXNPOJKQGBRTBF-NSRHLYAHSA-N. The full InChI is InChI=1S/C18H25N.2C2H6/c1-6-14-7-8-15-9-10-17(2,3)13-19-16(15)12-18(4,5)11-14;2*1-2/h7-10,12-13H,6,11H2,1-5H3;2*1-2H3/b14-7?,15-8-,16-12+;;.
What are the key properties of ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene?
ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene has a molecular weight of 315.55 g/mol, XLogP of 7.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z,7E)-4-ethyl-6,6,11,11-tetramethyl-9-azabicyclo[6.5.0]trideca-1,3,7,9,12-pentaene is sourced from PubChem (CID 155589593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).