N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline

C37H49N3 — CID 162409249

About N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline

N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline (PubChem CID 162409249) has the molecular formula C37H49N3 and a molecular weight of 535.82 g/mol. Its IUPAC name is N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline.

Molecular Properties

• Compound Name: N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline
• PubChem CID: 162409249
• Molecular Formula: C37H49N3
• Molecular Weight: 535.82 g/mol
• Exact Mass: 535.39
• IUPAC Name: N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline
• SMILES: CC(=N\c1ccccc1C(C)C)/C(C(=N/c1c(C)cc(C)cc1C)/C(C)(C)C)=C(/C)Nc1ccccc1C(C)C
• InChI: InChI=1S/C37H49N3/c1-23(2)30-17-13-15-19-32(30)38-28(8)34(29(9)39-33-20-16-14-18-31(33)24(3)4)36(37(10,11)12)40-35-26(6)21-25(5)22-27(35)7/h13-24,38H,1-12H3/b34-28+,39-29+,40-36-
• InChIKey: HUIRCRYMRUWMOB-SKKAACIKSA-N
• XLogP: 11.16
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline?

The IUPAC name of N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline (CID 162409249) is N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline.

What is the SMILES notation for N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline?

The canonical SMILES for N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline is CC(=N\c1ccccc1C(C)C)/C(C(=N/c1c(C)cc(C)cc1C)/C(C)(C)C)=C(/C)Nc1ccccc1C(C)C.

What is the InChIKey of N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline?

The InChIKey is HUIRCRYMRUWMOB-SKKAACIKSA-N. The full InChI is InChI=1S/C37H49N3/c1-23(2)30-17-13-15-19-32(30)38-28(8)34(29(9)39-33-20-16-14-18-31(33)24(3)4)36(37(10,11)12)40-35-26(6)21-25(5)22-27(35)7/h13-24,38H,1-12H3/b34-28+,39-29+,40-36-.

What are the key properties of N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline?

N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline has a molecular weight of 535.82 g/mol, XLogP of 11.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-5,5-dimethyl-3-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]-4-(2,4,6-trimethylphenyl)iminohex-2-en-2-yl]-2-propan-2-ylaniline is sourced from PubChem (CID 162409249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).