N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine

C21H33N — CID 129066496

IUPACN-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine
SMILESC=C(/C=C(C)/C=C(C)\N=C(/C)CC)C12CCC(C)(CC1)CC2
InChIInChI=1S/C21H33N/c1-7-18(4)22-19(5)15-16(2)14-17(3)21-11-8-20(6,9-12-21)10-13-21/h14-15H,3,7-13H2,1-2,4-6H3/b16-14+,19-15-,22-18+
InChIKeyAUKCXADOTTZWLG-GHSZBVPLSA-N
MW299.50 g/mol
LogP6.62
Rot. Bonds5

About N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine

N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine (PubChem CID 129066496) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine
PubChem CID129066496
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC NameN-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine
SMILESC=C(/C=C(C)/C=C(C)\N=C(/C)CC)C12CCC(C)(CC1)CC2
InChIInChI=1S/C21H33N/c1-7-18(4)22-19(5)15-16(2)14-17(3)21-11-8-20(6,9-12-21)10-13-21/h14-15H,3,7-13H2,1-2,4-6H3/b16-14+,19-15-,22-18+
InChIKeyAUKCXADOTTZWLG-GHSZBVPLSA-N
XLogP6.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine?
The IUPAC name of N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine (CID 129066496) is N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine.
What is the SMILES notation for N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine?
The canonical SMILES for N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine is C=C(/C=C(C)/C=C(C)\N=C(/C)CC)C12CCC(C)(CC1)CC2.
What is the InChIKey of N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine?
The InChIKey is AUKCXADOTTZWLG-GHSZBVPLSA-N. The full InChI is InChI=1S/C21H33N/c1-7-18(4)22-19(5)15-16(2)14-17(3)21-11-8-20(6,9-12-21)10-13-21/h14-15H,3,7-13H2,1-2,4-6H3/b16-14+,19-15-,22-18+.
What are the key properties of N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine?
N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine has a molecular weight of 299.50 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-4-methyl-6-(4-methyl-1-bicyclo[2.2.2]octanyl)hepta-2,4,6-trien-2-yl]butan-2-imine is sourced from PubChem (CID 129066496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).