ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene

C20H25N — CID 142821210

IUPACethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene
SMILESC=C/C=C\C(=C/C)C1=CCC=C2C=CCC=CC2=N1.CC
InChIInChI=1S/C18H19N.C2H6/c1-3-5-10-15(4-2)17-14-9-12-16-11-7-6-8-13-18(16)19-17;1-2/h3-5,7-8,10-14H,1,6,9H2,2H3;1-2H3/b10-5-,15-4+;
InChIKeyUGJOATTVQBFIIX-FNERZLRCSA-N
MW279.43 g/mol
LogP5.87
Rot. Bonds3

About ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene

ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene (PubChem CID 142821210) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene.

Molecular Properties

Compound Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene
PubChem CID142821210
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Nameethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene
SMILESC=C/C=C\C(=C/C)C1=CCC=C2C=CCC=CC2=N1.CC
InChIInChI=1S/C18H19N.C2H6/c1-3-5-10-15(4-2)17-14-9-12-16-11-7-6-8-13-18(16)19-17;1-2/h3-5,7-8,10-14H,1,6,9H2,2H3;1-2H3/b10-5-,15-4+;
InChIKeyUGJOATTVQBFIIX-FNERZLRCSA-N
XLogP5.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene with MolForge

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Related Compounds

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CID 70499080
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7H-benzo[b][1]benzazepine
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N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
CID 88948199
(5Z,6E)-2-methyl-6-prop-2-enylidene-3-propyl-5-propylidenepyridine
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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene?
The IUPAC name of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene (CID 142821210) is ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene.
What is the SMILES notation for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene?
The canonical SMILES for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene is C=C/C=C\C(=C/C)C1=CCC=C2C=CCC=CC2=N1.CC.
What is the InChIKey of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene?
The InChIKey is UGJOATTVQBFIIX-FNERZLRCSA-N. The full InChI is InChI=1S/C18H19N.C2H6/c1-3-5-10-15(4-2)17-14-9-12-16-11-7-6-8-13-18(16)19-17;1-2/h3-5,7-8,10-14H,1,6,9H2,2H3;1-2H3/b10-5-,15-4+;.
What are the key properties of ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene?
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene has a molecular weight of 279.43 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-azabicyclo[5.5.0]dodeca-1,3,6,8,11-pentaene is sourced from PubChem (CID 142821210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).