ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine

C20H24N2 — CID 145080157

IUPACethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine
SMILESC=C.C=C/C(=C\C)c1ccc(C2C=C/C=C\C(=C)NN2)cc1
InChIInChI=1S/C18H20N2.C2H4/c1-4-15(5-2)16-10-12-17(13-11-16)18-9-7-6-8-14(3)19-20-18;1-2/h4-13,18-20H,1,3H2,2H3;1-2H2/b8-6-,9-7?,15-5+;
InChIKeyWJCUNGNHMVYSBH-QJYOBVOMSA-N
MW292.43 g/mol
LogP4.85
Rot. Bonds3

About ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine

ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine (PubChem CID 145080157) has the molecular formula C20H24N2 and a molecular weight of 292.43 g/mol. Its IUPAC name is ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine.

Molecular Properties

Compound Nameethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine
PubChem CID145080157
Molecular FormulaC20H24N2
Molecular Weight292.43 g/mol
Exact Mass292.19
IUPAC Nameethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine
SMILESC=C.C=C/C(=C\C)c1ccc(C2C=C/C=C\C(=C)NN2)cc1
InChIInChI=1S/C18H20N2.C2H4/c1-4-15(5-2)16-10-12-17(13-11-16)18-9-7-6-8-14(3)19-20-18;1-2/h4-13,18-20H,1,3H2,2H3;1-2H2/b8-6-,9-7?,15-5+;
InChIKeyWJCUNGNHMVYSBH-QJYOBVOMSA-N
XLogP4.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine?
The IUPAC name of ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine (CID 145080157) is ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine.
What is the SMILES notation for ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine?
The canonical SMILES for ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine is C=C.C=C/C(=C\C)c1ccc(C2C=C/C=C\C(=C)NN2)cc1.
What is the InChIKey of ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine?
The InChIKey is WJCUNGNHMVYSBH-QJYOBVOMSA-N. The full InChI is InChI=1S/C18H20N2.C2H4/c1-4-15(5-2)16-10-12-17(13-11-16)18-9-7-6-8-14(3)19-20-18;1-2/h4-13,18-20H,1,3H2,2H3;1-2H2/b8-6-,9-7?,15-5+;.
What are the key properties of ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine?
ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine has a molecular weight of 292.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(6Z)-8-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-2,3-dihydro-1H-diazocine is sourced from PubChem (CID 145080157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).