3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine

C28H44N2 — CID 10047075

IUPAC3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine
SMILESCC(C)=CCCC(C)(C)C/C=N/c1ccc(/N=C/CC(C)(C)CCC=C(C)C)cc1
InChIInChI=1S/C28H44N2/c1-23(2)11-9-17-27(5,6)19-21-29-25-13-15-26(16-14-25)30-22-20-28(7,8)18-10-12-24(3)4/h11-16,21-22H,9-10,17-20H2,1-8H3/b29-21+,30-22+
InChIKeySKBFHQYIVVXWRD-VFIVCBTMSA-N
MW408.67 g/mol
LogP9.42
Rot. Bonds12

About 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine

3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine (PubChem CID 10047075) has the molecular formula C28H44N2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine.

Molecular Properties

Compound Name3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine
PubChem CID10047075
Molecular FormulaC28H44N2
Molecular Weight408.67 g/mol
Exact Mass408.35
IUPAC Name3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine
SMILESCC(C)=CCCC(C)(C)C/C=N/c1ccc(/N=C/CC(C)(C)CCC=C(C)C)cc1
InChIInChI=1S/C28H44N2/c1-23(2)11-9-17-27(5,6)19-21-29-25-13-15-26(16-14-25)30-22-20-28(7,8)18-10-12-24(3)4/h11-16,21-22H,9-10,17-20H2,1-8H3/b29-21+,30-22+
InChIKeySKBFHQYIVVXWRD-VFIVCBTMSA-N
XLogP9.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine with MolForge

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Related Compounds

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(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile
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(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
(3S)-3-amino-3,7-dimethyloct-6-enal
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(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
3,3,6-trimethylhept-5-en-1-ol
CID 20504089
5,9-dimethyldeca-2,8-dien-5-ol
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6-methoxy-2,6-dimethylhept-2-ene
CID 14793993
3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
2,6,9,13-tetramethyltetradeca-2,12-dien-7-yne-6,9-diol
CID 12009845
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine?
The IUPAC name of 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine (CID 10047075) is 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine.
What is the SMILES notation for 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine?
The canonical SMILES for 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine is CC(C)=CCCC(C)(C)C/C=N/c1ccc(/N=C/CC(C)(C)CCC=C(C)C)cc1.
What is the InChIKey of 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine?
The InChIKey is SKBFHQYIVVXWRD-VFIVCBTMSA-N. The full InChI is InChI=1S/C28H44N2/c1-23(2)11-9-17-27(5,6)19-21-29-25-13-15-26(16-14-25)30-22-20-28(7,8)18-10-12-24(3)4/h11-16,21-22H,9-10,17-20H2,1-8H3/b29-21+,30-22+.
What are the key properties of 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine?
3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine has a molecular weight of 408.67 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine is sourced from PubChem (CID 10047075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).