(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene

C24H43N — CID 22811544

IUPAC(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC(CC)C1C/C=C/CC/C=C/CC(CC)(CCCC)/C=N/1
InChIInChI=1S/C24H43N/c1-5-9-17-22(7-3)23-18-15-13-11-12-14-16-20-24(8-4,21-25-23)19-10-6-2/h13-16,21-23H,5-12,17-20H2,1-4H3/b15-13+,16-14+,25-21+
InChIKeyXNDNXUAHCWENDU-LFCRGKNASA-N
MW345.62 g/mol
LogP7.92
Rot. Bonds9

About (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene

(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene (PubChem CID 22811544) has the molecular formula C24H43N and a molecular weight of 345.62 g/mol. Its IUPAC name is (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
PubChem CID22811544
Molecular FormulaC24H43N
Molecular Weight345.62 g/mol
Exact Mass345.34
IUPAC Name(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC(CC)C1C/C=C/CC/C=C/CC(CC)(CCCC)/C=N/1
InChIInChI=1S/C24H43N/c1-5-9-17-22(7-3)23-18-15-13-11-12-14-16-20-24(8-4,21-25-23)19-10-6-2/h13-16,21-23H,5-12,17-20H2,1-4H3/b15-13+,16-14+,25-21+
InChIKeyXNDNXUAHCWENDU-LFCRGKNASA-N
XLogP7.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.62
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene (CID 22811544) is (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene is CCCCC(CC)C1C/C=C/CC/C=C/CC(CC)(CCCC)/C=N/1.
What is the InChIKey of (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
The InChIKey is XNDNXUAHCWENDU-LFCRGKNASA-N. The full InChI is InChI=1S/C24H43N/c1-5-9-17-22(7-3)23-18-15-13-11-12-14-16-20-24(8-4,21-25-23)19-10-6-2/h13-16,21-23H,5-12,17-20H2,1-4H3/b15-13+,16-14+,25-21+.
What are the key properties of (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
(4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene has a molecular weight of 345.62 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 22811544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).