N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine

C9H13N — CID 129076458

IUPACN-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine
SMILESC=C/C=C(C)/C=C\CN=C
InChIInChI=1S/C9H13N/c1-4-6-9(2)7-5-8-10-3/h4-7H,1,3,8H2,2H3/b7-5-,9-6+
InChIKeyHSPYOVQSJXPFTR-XCZNYUDNSA-N
MW135.21 g/mol
LogP2.38
Rot. Bonds4

About N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine

N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine (PubChem CID 129076458) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine.

Molecular Properties

Compound NameN-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine
PubChem CID129076458
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine
SMILESC=C/C=C(C)/C=C\CN=C
InChIInChI=1S/C9H13N/c1-4-6-9(2)7-5-8-10-3/h4-7H,1,3,8H2,2H3/b7-5-,9-6+
InChIKeyHSPYOVQSJXPFTR-XCZNYUDNSA-N
XLogP2.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.38
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-methylhepta-2,4,6-trienyl]methanimine?
The IUPAC name of N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine (CID 129076458) is N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine.
What is the SMILES notation for N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine?
The canonical SMILES for N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine is C=C/C=C(C)/C=C\CN=C.
What is the InChIKey of N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine?
The InChIKey is HSPYOVQSJXPFTR-XCZNYUDNSA-N. The full InChI is InChI=1S/C9H13N/c1-4-6-9(2)7-5-8-10-3/h4-7H,1,3,8H2,2H3/b7-5-,9-6+.
What are the key properties of N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine?
N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine has a molecular weight of 135.21 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-4-methylhepta-2,4,6-trienyl]methanimine is sourced from PubChem (CID 129076458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).