1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine

C26H35N3 — CID 102031866

About 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine

1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine (PubChem CID 102031866) has the molecular formula C26H35N3 and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine.

Molecular Properties

• Compound Name: 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine
• PubChem CID: 102031866
• Molecular Formula: C26H35N3
• Molecular Weight: 389.59 g/mol
• Exact Mass: 389.28
• IUPAC Name: 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine
• SMILES: C=CCCC/N=C(\C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1
• InChI: InChI=1S/C26H35N3/c1-8-9-10-17-27-20(6)24-15-12-16-25(29-24)21(7)28-26-22(18(2)3)13-11-14-23(26)19(4)5/h8,11-16,18-19H,1,9-10,17H2,2-7H3/b27-20+,28-21+
• InChIKey: BXDQXXGRWSYIHL-KUKFKUQFSA-N
• XLogP: 7.24
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.59
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine?

The IUPAC name of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine (CID 102031866) is 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine.

What is the SMILES notation for 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine?

The canonical SMILES for 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine is C=CCCC/N=C(\C)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.

What is the InChIKey of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine?

The InChIKey is BXDQXXGRWSYIHL-KUKFKUQFSA-N. The full InChI is InChI=1S/C26H35N3/c1-8-9-10-17-27-20(6)24-15-12-16-25(29-24)21(7)28-26-22(18(2)3)13-11-14-23(26)19(4)5/h8,11-16,18-19H,1,9-10,17H2,2-7H3/b27-20+,28-21+.

What are the key properties of 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine?

1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine has a molecular weight of 389.59 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-pent-4-enylethanimine is sourced from PubChem (CID 102031866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).