[(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine

C24H29N — CID 88534875

IUPAC[(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine
SMILES[H]/N=C/[C@@H]1C(C(C)C)=CC=C[C@@H]1CC1C=CC(c2ccc(C)cc2)=CC1
InChIInChI=1S/C24H29N/c1-17(2)23-6-4-5-22(24(23)16-25)15-19-9-13-21(14-10-19)20-11-7-18(3)8-12-20/h4-9,11-14,16-17,19,22,24-25H,10,15H2,1-3H3/b25-16+/t19?,22-,24+/m1/s1
InChIKeyXATPRBROXQTKPH-ZJRMKFEWSA-N
MW331.50 g/mol
LogP6.38
Rot. Bonds5

About [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine

[(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine (PubChem CID 88534875) has the molecular formula C24H29N and a molecular weight of 331.50 g/mol. Its IUPAC name is [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine.

Molecular Properties

Compound Name[(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine
PubChem CID88534875
Molecular FormulaC24H29N
Molecular Weight331.50 g/mol
Exact Mass331.23
IUPAC Name[(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine
SMILES[H]/N=C/[C@@H]1C(C(C)C)=CC=C[C@@H]1CC1C=CC(c2ccc(C)cc2)=CC1
InChIInChI=1S/C24H29N/c1-17(2)23-6-4-5-22(24(23)16-25)15-19-9-13-21(14-10-19)20-11-7-18(3)8-12-20/h4-9,11-14,16-17,19,22,24-25H,10,15H2,1-3H3/b25-16+/t19?,22-,24+/m1/s1
InChIKeyXATPRBROXQTKPH-ZJRMKFEWSA-N
XLogP6.38
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine?
The IUPAC name of [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine (CID 88534875) is [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine.
What is the SMILES notation for [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine?
The canonical SMILES for [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine is [H]/N=C/[C@@H]1C(C(C)C)=CC=C[C@@H]1CC1C=CC(c2ccc(C)cc2)=CC1.
What is the InChIKey of [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine?
The InChIKey is XATPRBROXQTKPH-ZJRMKFEWSA-N. The full InChI is InChI=1S/C24H29N/c1-17(2)23-6-4-5-22(24(23)16-25)15-19-9-13-21(14-10-19)20-11-7-18(3)8-12-20/h4-9,11-14,16-17,19,22,24-25H,10,15H2,1-3H3/b25-16+/t19?,22-,24+/m1/s1.
What are the key properties of [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine?
[(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine has a molecular weight of 331.50 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-[[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]methyl]-2-propan-2-ylcyclohexa-2,4-dien-1-yl]methanimine is sourced from PubChem (CID 88534875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).