(2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene

C22H27N — CID 138726448

About (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene

(2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene (PubChem CID 138726448) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene.

Molecular Properties

• Compound Name: (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene
• PubChem CID: 138726448
• Molecular Formula: C22H27N
• Molecular Weight: 305.47 g/mol
• Exact Mass: 305.21
• IUPAC Name: (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene
• SMILES: C=C/C=C(\C=C/C)CN1C(=C)/C=C\CC2C=CC=C(C2)/C1=C/C
• InChI: InChI=1S/C22H27N/c1-5-10-20(11-6-2)17-23-18(4)12-8-13-19-14-9-15-21(16-19)22(23)7-3/h5-12,14-15,19H,1,4,13,16-17H2,2-3H3/b11-6-,12-8-,20-10+,22-7-
• InChIKey: YLGQAFQUQNZOLG-HMSJBGLLSA-N
• XLogP: 5.86
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	305.47
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene?

The IUPAC name of (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene (CID 138726448) is (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene.

What is the SMILES notation for (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene?

The canonical SMILES for (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene is C=C/C=C(\C=C/C)CN1C(=C)/C=C\CC2C=CC=C(C2)/C1=C/C.

What is the InChIKey of (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene?

The InChIKey is YLGQAFQUQNZOLG-HMSJBGLLSA-N. The full InChI is InChI=1S/C22H27N/c1-5-10-20(11-6-2)17-23-18(4)12-8-13-19-14-9-15-21(16-19)22(23)7-3/h5-12,14-15,19H,1,4,13,16-17H2,2-3H3/b11-6-,12-8-,20-10+,22-7-.

What are the key properties of (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene?

(2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene has a molecular weight of 305.47 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-2-ethylidene-4-methylidene-3-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-3-azabicyclo[6.3.1]dodeca-1(11),5,9-triene is sourced from PubChem (CID 138726448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).