1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H26N- — CID 58693286

IUPAC1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILES[H]/[C-]=C/C=C/C=C/C1CCC2CCCCC2N1CC
InChIInChI=1S/C17H26N/c1-3-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)4-2/h1,3,5-7,11,15-17H,4,8-10,12-14H2,2H3/q-1/b6-5+,11-7+
InChIKeyQGMMOTIQGZPIBN-LCAICKDSSA-N
MW244.40 g/mol
LogP4.13
Rot. Bonds4

About 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58693286) has the molecular formula C17H26N- and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58693286
Molecular FormulaC17H26N-
Molecular Weight244.40 g/mol
Exact Mass244.21
IUPAC Name1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILES[H]/[C-]=C/C=C/C=C/C1CCC2CCCCC2N1CC
InChIInChI=1S/C17H26N/c1-3-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)4-2/h1,3,5-7,11,15-17H,4,8-10,12-14H2,2H3/q-1/b6-5+,11-7+
InChIKeyQGMMOTIQGZPIBN-LCAICKDSSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58693286) is 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is [H]/[C-]=C/C=C/C=C/C1CCC2CCCCC2N1CC.
What is the InChIKey of 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is QGMMOTIQGZPIBN-LCAICKDSSA-N. The full InChI is InChI=1S/C17H26N/c1-3-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)4-2/h1,3,5-7,11,15-17H,4,8-10,12-14H2,2H3/q-1/b6-5+,11-7+.
What are the key properties of 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 244.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1E,3E)-hexa-1,3,5-trienyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58693286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).