N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine

C27H43N3 — CID 142967495

IUPACN,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine
SMILESC/N=C/C(C)(C)C.C/N=C/C(C)CC/C=N/C1=CC=C(C)C2CC12.C=C/C=C\C=C
InChIInChI=1S/C15H22N2.C6H13N.C6H8/c1-11(10-16-3)5-4-8-17-15-7-6-12(2)13-9-14(13)15;1-6(2,3)5-7-4;1-3-5-6-4-2/h6-8,10-11,13-14H,4-5,9H2,1-3H3;5H,1-4H3;3-6H,1-2H2/b16-10+,17-8+;7-5+;6-5-
InChIKeySKKIPHFOMSHTPX-OAFQMWBJSA-N
MW409.66 g/mol
LogP7.30
Rot. Bonds7

About N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine

N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine (PubChem CID 142967495) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine.

Molecular Properties

Compound NameN,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine
PubChem CID142967495
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC NameN,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine
SMILESC/N=C/C(C)(C)C.C/N=C/C(C)CC/C=N/C1=CC=C(C)C2CC12.C=C/C=C\C=C
InChIInChI=1S/C15H22N2.C6H13N.C6H8/c1-11(10-16-3)5-4-8-17-15-7-6-12(2)13-9-14(13)15;1-6(2,3)5-7-4;1-3-5-6-4-2/h6-8,10-11,13-14H,4-5,9H2,1-3H3;5H,1-4H3;3-6H,1-2H2/b16-10+,17-8+;7-5+;6-5-
InChIKeySKKIPHFOMSHTPX-OAFQMWBJSA-N
XLogP7.30
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine?
The IUPAC name of N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine (CID 142967495) is N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine.
What is the SMILES notation for N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine?
The canonical SMILES for N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine is C/N=C/C(C)(C)C.C/N=C/C(C)CC/C=N/C1=CC=C(C)C2CC12.C=C/C=C\C=C.
What is the InChIKey of N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine?
The InChIKey is SKKIPHFOMSHTPX-OAFQMWBJSA-N. The full InChI is InChI=1S/C15H22N2.C6H13N.C6H8/c1-11(10-16-3)5-4-8-17-15-7-6-12(2)13-9-14(13)15;1-6(2,3)5-7-4;1-3-5-6-4-2/h6-8,10-11,13-14H,4-5,9H2,1-3H3;5H,1-4H3;3-6H,1-2H2/b16-10+,17-8+;7-5+;6-5-.
What are the key properties of N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine?
N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine has a molecular weight of 409.66 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N'-(5-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pentane-1,5-diimine;(3Z)-hexa-1,3,5-triene;N,2,2-trimethylpropan-1-imine is sourced from PubChem (CID 142967495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).