N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine

C12H18BrN — CID 139528488

IUPACN-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine
SMILESC/C(Br)=C\C=C/C(C)=C/N=C/C(C)C
InChIInChI=1S/C12H18BrN/c1-10(2)8-14-9-11(3)6-5-7-12(4)13/h5-10H,1-4H3/b6-5-,11-9+,12-7+,14-8+
InChIKeyOSFOFWHXTVIZDI-NWALTOMYSA-N
MW256.19 g/mol
LogP4.47
Rot. Bonds4

About N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine

N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine (PubChem CID 139528488) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine.

Molecular Properties

Compound NameN-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine
PubChem CID139528488
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC NameN-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine
SMILESC/C(Br)=C\C=C/C(C)=C/N=C/C(C)C
InChIInChI=1S/C12H18BrN/c1-10(2)8-14-9-11(3)6-5-7-12(4)13/h5-10H,1-4H3/b6-5-,11-9+,12-7+,14-8+
InChIKeyOSFOFWHXTVIZDI-NWALTOMYSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.47
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-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine?
The IUPAC name of N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine (CID 139528488) is N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine.
What is the SMILES notation for N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine?
The canonical SMILES for N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine is C/C(Br)=C\C=C/C(C)=C/N=C/C(C)C.
What is the InChIKey of N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine?
The InChIKey is OSFOFWHXTVIZDI-NWALTOMYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-10(2)8-14-9-11(3)6-5-7-12(4)13/h5-10H,1-4H3/b6-5-,11-9+,12-7+,14-8+.
What are the key properties of N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine?
N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine has a molecular weight of 256.19 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z,5E)-6-bromo-2-methylhepta-1,3,5-trienyl]-2-methylpropan-1-imine is sourced from PubChem (CID 139528488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).