(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine

C21H33N — CID 123975978

IUPAC(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine
SMILESCC1=CC(C)/C=C(/C(C)(C)C)C/C=C\C1=N/CC(C)C1CC1
InChIInChI=1S/C21H33N/c1-15-12-16(2)20(22-14-17(3)18-10-11-18)9-7-8-19(13-15)21(4,5)6/h7,9,12-13,15,17-18H,8,10-11,14H2,1-6H3/b9-7-,16-12?,19-13+,22-20+
InChIKeyKXFGRDXVSAUAGH-AIBSKLOESA-N
MW299.50 g/mol
LogP5.99
Rot. Bonds3

About (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine

(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine (PubChem CID 123975978) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine.

Molecular Properties

Compound Name(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine
PubChem CID123975978
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine
SMILESCC1=CC(C)/C=C(/C(C)(C)C)C/C=C\C1=N/CC(C)C1CC1
InChIInChI=1S/C21H33N/c1-15-12-16(2)20(22-14-17(3)18-10-11-18)9-7-8-19(13-15)21(4,5)6/h7,9,12-13,15,17-18H,8,10-11,14H2,1-6H3/b9-7-,16-12?,19-13+,22-20+
InChIKeyKXFGRDXVSAUAGH-AIBSKLOESA-N
XLogP5.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z,6Z)-12-butan-2-yl-2,5,8,14-tetramethyl-5-(2-methylbutan-2-yl)-10-azabicyclo[7.6.0]pentadeca-1(15),3,6,9,12-pentaene
CID 143347977
5-tert-butyl-3-cyclopropyl-2H-pyrrole
CID 157614015

Frequently Asked Questions

What is the IUPAC name of (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine?
The IUPAC name of (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine (CID 123975978) is (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine.
What is the SMILES notation for (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine?
The canonical SMILES for (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine is CC1=CC(C)/C=C(/C(C)(C)C)C/C=C\C1=N/CC(C)C1CC1.
What is the InChIKey of (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine?
The InChIKey is KXFGRDXVSAUAGH-AIBSKLOESA-N. The full InChI is InChI=1S/C21H33N/c1-15-12-16(2)20(22-14-17(3)18-10-11-18)9-7-8-19(13-15)21(4,5)6/h7,9,12-13,15,17-18H,8,10-11,14H2,1-6H3/b9-7-,16-12?,19-13+,22-20+.
What are the key properties of (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine?
(5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine has a molecular weight of 299.50 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8Z)-6-tert-butyl-N-(2-cyclopropylpropyl)-2,4-dimethylcyclonona-2,5,8-trien-1-imine is sourced from PubChem (CID 123975978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).