(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine

C22H36FN — CID 139423605

IUPAC(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
SMILESC=C(F)/C1=C(\C=C\C(/C=C(\C)CCC)CC)NCCCCC1CC
InChIInChI=1S/C22H36FN/c1-6-11-17(4)16-19(7-2)13-14-21-22(18(5)23)20(8-3)12-9-10-15-24-21/h13-14,16,19-20,24H,5-12,15H2,1-4H3/b14-13+,17-16+,22-21-
InChIKeyXKZFBMLDQHBAJI-IOBZDOISSA-N
MW333.54 g/mol
LogP6.85
Rot. Bonds8

About (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine

(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine (PubChem CID 139423605) has the molecular formula C22H36FN and a molecular weight of 333.54 g/mol. Its IUPAC name is (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine.

Molecular Properties

Compound Name(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
PubChem CID139423605
Molecular FormulaC22H36FN
Molecular Weight333.54 g/mol
Exact Mass333.28
IUPAC Name(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
SMILESC=C(F)/C1=C(\C=C\C(/C=C(\C)CCC)CC)NCCCCC1CC
InChIInChI=1S/C22H36FN/c1-6-11-17(4)16-19(7-2)13-14-21-22(18(5)23)20(8-3)12-9-10-15-24-21/h13-14,16,19-20,24H,5-12,15H2,1-4H3/b14-13+,17-16+,22-21-
InChIKeyXKZFBMLDQHBAJI-IOBZDOISSA-N
XLogP6.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine with MolForge

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine
CID 88998052
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
(4S)-4-fluoro-5-methyl-N-(2-methylcyclopenten-1-yl)cyclohex-2-en-1-amine
CID 118616262
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
N-[(2-ethenyl-4-ethyl-5-fluoro-4-pentylcyclohept-2-en-1-yl)methyl]-2,3,8-trimethyl-7-propylcyclooct-2-en-1-amine
CID 123673126
N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
CID 126583499
7,9-difluoro-N,4-dimethyl-6-methylideneundeca-7,10-dien-1-amine
CID 130243324
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
N-[2-[2-(2-ethylpentyl)-5-fluorocyclohepta-2,4-dien-1-yl]ethyl]propan-2-amine
CID 130371419

Frequently Asked Questions

What is the IUPAC name of (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine?
The IUPAC name of (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine (CID 139423605) is (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine.
What is the SMILES notation for (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine?
The canonical SMILES for (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine is C=C(F)/C1=C(\C=C\C(/C=C(\C)CCC)CC)NCCCCC1CC.
What is the InChIKey of (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine?
The InChIKey is XKZFBMLDQHBAJI-IOBZDOISSA-N. The full InChI is InChI=1S/C22H36FN/c1-6-11-17(4)16-19(7-2)13-14-21-22(18(5)23)20(8-3)12-9-10-15-24-21/h13-14,16,19-20,24H,5-12,15H2,1-4H3/b14-13+,17-16+,22-21-.
What are the key properties of (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine?
(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine has a molecular weight of 333.54 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine is sourced from PubChem (CID 139423605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).