N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine

C28H39N2O+ — CID 158899864

About N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine

N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine (PubChem CID 158899864) has the molecular formula C28H39N2O+ and a molecular weight of 419.63 g/mol. Its IUPAC name is N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine.

Molecular Properties

• Compound Name: N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine
• PubChem CID: 158899864
• Molecular Formula: C28H39N2O+
• Molecular Weight: 419.63 g/mol
• Exact Mass: 419.31
• IUPAC Name: N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine
• SMILES: CC1=[N+](c2c(C(C)C)cccc2C(C)C)CO/C1=N\c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C28H39N2O/c1-17(2)22-12-10-13-23(18(3)4)26(22)29-28-21(9)30(16-31-28)27-24(19(5)6)14-11-15-25(27)20(7)8/h10-15,17-20H,16H2,1-9H3/q+1/b29-28-
• InChIKey: WAPKWNLFQXPESR-ZIADKAODSA-N
• XLogP: 8.00
• TPSA: 24.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.63
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine?

The IUPAC name of N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine (CID 158899864) is N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine.

What is the SMILES notation for N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine?

The canonical SMILES for N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine is CC1=[N+](c2c(C(C)C)cccc2C(C)C)CO/C1=N\c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine?

The InChIKey is WAPKWNLFQXPESR-ZIADKAODSA-N. The full InChI is InChI=1S/C28H39N2O/c1-17(2)22-12-10-13-23(18(3)4)26(22)29-28-21(9)30(16-31-28)27-24(19(5)6)14-11-15-25(27)20(7)8/h10-15,17-20H,16H2,1-9H3/q+1/b29-28-.

What are the key properties of N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine?

N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine has a molecular weight of 419.63 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-bis[2,6-di(propan-2-yl)phenyl]-4-methyl-2H-1,3-oxazol-3-ium-5-imine is sourced from PubChem (CID 158899864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).