[3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine

C22H35N — CID 142475055

IUPAC[3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C/C1=CC(CCCCCCC/C=C\CCCCC=C)=CCC1
InChIInChI=1S/C22H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)20-23/h2,7-8,17,19-20,23H,1,3-6,9-16,18H2/b8-7-,23-20+
InChIKeyMJIVTODKGAUBOA-AUVFELSHSA-N
MW313.53 g/mol
LogP7.32
Rot. Bonds14

About [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine

[3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 142475055) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound Name[3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID142475055
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name[3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C/C1=CC(CCCCCCC/C=C\CCCCC=C)=CCC1
InChIInChI=1S/C22H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)20-23/h2,7-8,17,19-20,23H,1,3-6,9-16,18H2/b8-7-,23-20+
InChIKeyMJIVTODKGAUBOA-AUVFELSHSA-N
XLogP7.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine (CID 142475055) is [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine is [H]/N=C/C1=CC(CCCCCCC/C=C\CCCCC=C)=CCC1.
What is the InChIKey of [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is MJIVTODKGAUBOA-AUVFELSHSA-N. The full InChI is InChI=1S/C22H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)20-23/h2,7-8,17,19-20,23H,1,3-6,9-16,18H2/b8-7-,23-20+.
What are the key properties of [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
[3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 313.53 g/mol, XLogP of 7.32, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8Z)-pentadeca-8,14-dienyl]cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 142475055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).