(1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene

C22H31N — CID 126637939

IUPAC(1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene
SMILESC=C(/C=C\C)/C(=C/C1=C(C)/C2=C\C=N/CC1CCCCC2)CC
InChIInChI=1S/C22H31N/c1-5-10-17(3)19(6-2)15-22-18(4)20-11-8-7-9-12-21(22)16-23-14-13-20/h5,10,13-15,21H,3,6-9,11-12,16H2,1-2,4H3/b10-5-,19-15+,20-13-,22-18-,23-14-
InChIKeyIMBUUNPWBDTKGX-QLMHLGCHSA-N
MW309.50 g/mol
LogP6.36
Rot. Bonds4

About (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene

(1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene (PubChem CID 126637939) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene.

Molecular Properties

Compound Name(1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene
PubChem CID126637939
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name(1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene
SMILESC=C(/C=C\C)/C(=C/C1=C(C)/C2=C\C=N/CC1CCCCC2)CC
InChIInChI=1S/C22H31N/c1-5-10-17(3)19(6-2)15-22-18(4)20-11-8-7-9-12-21(22)16-23-14-13-20/h5,10,13-15,21H,3,6-9,11-12,16H2,1-2,4H3/b10-5-,19-15+,20-13-,22-18-,23-14-
InChIKeyIMBUUNPWBDTKGX-QLMHLGCHSA-N
XLogP6.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene?
The IUPAC name of (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene (CID 126637939) is (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene.
What is the SMILES notation for (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene?
The canonical SMILES for (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene is C=C(/C=C\C)/C(=C/C1=C(C)/C2=C\C=N/CC1CCCCC2)CC.
What is the InChIKey of (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene?
The InChIKey is IMBUUNPWBDTKGX-QLMHLGCHSA-N. The full InChI is InChI=1S/C22H31N/c1-5-10-17(3)19(6-2)15-22-18(4)20-11-8-7-9-12-21(22)16-23-14-13-20/h5,10,13-15,21H,3,6-9,11-12,16H2,1-2,4H3/b10-5-,19-15+,20-13-,22-18-,23-14-.
What are the key properties of (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene?
(1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene has a molecular weight of 309.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,12Z)-13-[(1E,4Z)-2-ethyl-3-methylidenehexa-1,4-dienyl]-12-methyl-9-azabicyclo[5.4.2]trideca-1(11),9,12-triene is sourced from PubChem (CID 126637939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).