N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C24H35NO — CID 56924114

IUPACN-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCCCCC1(OCCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C24H35NO/c1-3-5-7-8-12-17-24(26-20-6-4-2)18-15-23(16-19-24)25-21-22-13-10-9-11-14-22/h9-11,13-16,18,21H,3-8,12,17,19-20H2,1-2H3/b25-21+
InChIKeyGBERYAJUKJSPTM-NJNXFGOHSA-N
MW353.55 g/mol
LogP6.87
Rot. Bonds12

About N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 56924114) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID56924114
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC NameN-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCCCCC1(OCCCC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C24H35NO/c1-3-5-7-8-12-17-24(26-20-6-4-2)18-15-23(16-19-24)25-21-22-13-10-9-11-14-22/h9-11,13-16,18,21H,3-8,12,17,19-20H2,1-2H3/b25-21+
InChIKeyGBERYAJUKJSPTM-NJNXFGOHSA-N
XLogP6.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 56924114) is N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCCCCC1(OCCCC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is GBERYAJUKJSPTM-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H35NO/c1-3-5-7-8-12-17-24(26-20-6-4-2)18-15-23(16-19-24)25-21-22-13-10-9-11-14-22/h9-11,13-16,18,21H,3-8,12,17,19-20H2,1-2H3/b25-21+.
What are the key properties of N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 353.55 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-4-heptylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 56924114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).