(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine

C16H19N — CID 142880270

IUPAC(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine
SMILESC=C/C=C(\C=C)C(/C=N/C)C1=CC=CCC=C1
InChIInChI=1S/C16H19N/c1-4-10-14(5-2)16(13-17-3)15-11-8-6-7-9-12-15/h4-6,8-13,16H,1-2,7H2,3H3/b14-10+,17-13+
InChIKeyLRIRUFSBZOBKBX-JTOAUJHISA-N
MW225.33 g/mol
LogP4.04
Rot. Bonds5

About (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine

(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine (PubChem CID 142880270) has the molecular formula C16H19N and a molecular weight of 225.33 g/mol. Its IUPAC name is (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine.

Molecular Properties

Compound Name(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine
PubChem CID142880270
Molecular FormulaC16H19N
Molecular Weight225.33 g/mol
Exact Mass225.15
IUPAC Name(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine
SMILESC=C/C=C(\C=C)C(/C=N/C)C1=CC=CCC=C1
InChIInChI=1S/C16H19N/c1-4-10-14(5-2)16(13-17-3)15-11-8-6-7-9-12-15/h4-6,8-13,16H,1-2,7H2,3H3/b14-10+,17-13+
InChIKeyLRIRUFSBZOBKBX-JTOAUJHISA-N
XLogP4.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.04
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 (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine?
The IUPAC name of (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine (CID 142880270) is (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine.
What is the SMILES notation for (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine?
The canonical SMILES for (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine is C=C/C=C(\C=C)C(/C=N/C)C1=CC=CCC=C1.
What is the InChIKey of (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine?
The InChIKey is LRIRUFSBZOBKBX-JTOAUJHISA-N. The full InChI is InChI=1S/C16H19N/c1-4-10-14(5-2)16(13-17-3)15-11-8-6-7-9-12-15/h4-6,8-13,16H,1-2,7H2,3H3/b14-10+,17-13+.
What are the key properties of (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine?
(3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine has a molecular weight of 225.33 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-cyclohepta-1,3,6-trien-1-yl-3-ethenyl-N-methylhexa-3,5-dien-1-imine is sourced from PubChem (CID 142880270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).