N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine

C28H46N2 — CID 144730500

About N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine

N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine (PubChem CID 144730500) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine.

Molecular Properties

• Compound Name: N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine
• PubChem CID: 144730500
• Molecular Formula: C28H46N2
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.37
• IUPAC Name: N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine
• SMILES: C=N/C(=C\C1=CC(C)(CC)C(C)(C=CCC)C2CC(C(C)(C)C)=CCN12)C(C)(C)C
• InChI: InChI=1S/C28H46N2/c1-12-14-16-28(10)24-18-21(25(3,4)5)15-17-30(24)22(20-27(28,9)13-2)19-23(29-11)26(6,7)8/h14-16,19-20,24H,11-13,17-18H2,1-10H3/b16-14?,23-19-
• InChIKey: RZRLYPOPEKXTHT-VVRRHPSCSA-N
• XLogP: 7.95
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine?

The IUPAC name of N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine (CID 144730500) is N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine.

What is the SMILES notation for N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine?

The canonical SMILES for N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine is C=N/C(=C\C1=CC(C)(CC)C(C)(C=CCC)C2CC(C(C)(C)C)=CCN12)C(C)(C)C.

What is the InChIKey of N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine?

The InChIKey is RZRLYPOPEKXTHT-VVRRHPSCSA-N. The full InChI is InChI=1S/C28H46N2/c1-12-14-16-28(10)24-18-21(25(3,4)5)15-17-30(24)22(20-27(28,9)13-2)19-23(29-11)26(6,7)8/h14-16,19-20,24H,11-13,17-18H2,1-10H3/b16-14?,23-19-.

What are the key properties of N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine?

N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine has a molecular weight of 410.69 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1-but-1-enyl-8-tert-butyl-2-ethyl-1,2-dimethyl-9,9a-dihydro-6H-quinolizin-4-yl)-3,3-dimethylbut-1-en-2-yl]methanimine is sourced from PubChem (CID 144730500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).