2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol

C26H27NO — CID 22750688

IUPAC2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
SMILESCc1cccc2c1CCc1ccccc1C2(O)CCC/N=C/c1ccccc1
InChIInChI=1S/C26H27NO/c1-20-9-7-14-25-23(20)16-15-22-12-5-6-13-24(22)26(25,28)17-8-18-27-19-21-10-3-2-4-11-21/h2-7,9-14,19,28H,8,15-18H2,1H3/b27-19+
InChIKeyILZVIJLSSMINNU-ZXVVBBHZSA-N
MW369.51 g/mol
LogP5.23
Rot. Bonds5

About 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol

2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol (PubChem CID 22750688) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol.

Molecular Properties

Compound Name2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
PubChem CID22750688
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
SMILESCc1cccc2c1CCc1ccccc1C2(O)CCC/N=C/c1ccccc1
InChIInChI=1S/C26H27NO/c1-20-9-7-14-25-23(20)16-15-22-12-5-6-13-24(22)26(25,28)17-8-18-27-19-21-10-3-2-4-11-21/h2-7,9-14,19,28H,8,15-18H2,1H3/b27-19+
InChIKeyILZVIJLSSMINNU-ZXVVBBHZSA-N
XLogP5.23
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
The IUPAC name of 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol (CID 22750688) is 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol.
What is the SMILES notation for 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
The canonical SMILES for 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol is Cc1cccc2c1CCc1ccccc1C2(O)CCC/N=C/c1ccccc1.
What is the InChIKey of 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
The InChIKey is ILZVIJLSSMINNU-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H27NO/c1-20-9-7-14-25-23(20)16-15-22-12-5-6-13-24(22)26(25,28)17-8-18-27-19-21-10-3-2-4-11-21/h2-7,9-14,19,28H,8,15-18H2,1H3/b27-19+.
What are the key properties of 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol?
2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol has a molecular weight of 369.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylideneamino)propyl]-7-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol is sourced from PubChem (CID 22750688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).