N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine

C23H28N2 — CID 130370022

IUPACN-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine
SMILESC1=CCCC(CC/N=C/C2=CC=C(/C=N/CCC3=CCCC=C3)C2)=C1
InChIInChI=1S/C23H28N2/c1-3-7-20(8-4-1)13-15-24-18-22-11-12-23(17-22)19-25-16-14-21-9-5-2-6-10-21/h1,3,5,7,9-12,18-19H,2,4,6,8,13-17H2/b24-18+,25-19+
InChIKeyFLZVPIBUNZJQIQ-SIHVKLMXSA-N
MW332.49 g/mol
LogP5.72
Rot. Bonds8

About N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine

N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine (PubChem CID 130370022) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound NameN-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine
PubChem CID130370022
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC NameN-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine
SMILESC1=CCCC(CC/N=C/C2=CC=C(/C=N/CCC3=CCCC=C3)C2)=C1
InChIInChI=1S/C23H28N2/c1-3-7-20(8-4-1)13-15-24-18-22-11-12-23(17-22)19-25-16-14-21-9-5-2-6-10-21/h1,3,5,7,9-12,18-19H,2,4,6,8,13-17H2/b24-18+,25-19+
InChIKeyFLZVPIBUNZJQIQ-SIHVKLMXSA-N
XLogP5.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine?
The IUPAC name of N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine (CID 130370022) is N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine.
What is the SMILES notation for N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine?
The canonical SMILES for N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine is C1=CCCC(CC/N=C/C2=CC=C(/C=N/CCC3=CCCC=C3)C2)=C1.
What is the InChIKey of N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine?
The InChIKey is FLZVPIBUNZJQIQ-SIHVKLMXSA-N. The full InChI is InChI=1S/C23H28N2/c1-3-7-20(8-4-1)13-15-24-18-22-11-12-23(17-22)19-25-16-14-21-9-5-2-6-10-21/h1,3,5,7,9-12,18-19H,2,4,6,8,13-17H2/b24-18+,25-19+.
What are the key properties of N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine?
N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine has a molecular weight of 332.49 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,3-dien-1-ylethyl)-1-[4-(2-cyclohexa-1,5-dien-1-ylethyliminomethyl)cyclopenta-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 130370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).