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

C24H43N — CID 54478278

IUPAC11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC(CC)C1CC=CCCC=CCC(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-KXLKIPTASA-N
MW345.62 g/mol
LogP7.92
Rot. Bonds9

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

11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene (PubChem CID 54478278) has the molecular formula C24H43N and a molecular weight of 345.62 g/mol. Its IUPAC name is 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
PubChem CID54478278
Molecular FormulaC24H43N
Molecular Weight345.62 g/mol
Exact Mass345.34
IUPAC Name11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC(CC)C1CC=CCCC=CCC(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-KXLKIPTASA-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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Related Compounds

Azacyclododeca-1,5,9-triene, 3,3-dimethyl-12-(1-methylethyl)-
CID 5367662
3,5-Dibutyl-2-pentyl-2,3-dihydropyridine
CID 85526515
3,3-Dimethyl-12-isopropyl-1-aza-1,5,9-cyclododecatriene
CID 557512
(4E,8E)-11,11-dimethyl-2-propan-2-yl-1-azacyclododeca-4,8,12-triene
CID 6536914
(4Z,8Z)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 20436107
(4Z,8Z)-2-hexyl-11,11-dimethyl-1-azacyclododeca-4,8,12-triene
CID 20436108
(4Z,8Z)-11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene
CID 20436116
(4Z,8Z)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene
CID 20436120
(4Z,8Z)-11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene
CID 20436140
(4E,8E)-11-methyl-2-pentan-2-yl-11-propyl-1-azacyclododeca-4,8,12-triene
CID 22811540
(4E,8E)-11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene
CID 22811542
(4E,8E)-11,11-diethyl-2-pentan-3-yl-1-azacyclododeca-4,8,12-triene
CID 22811543

Frequently Asked Questions

What is the IUPAC name of 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene (CID 54478278) is 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene is CCCCC(CC)C1CC=CCCC=CCC(CC)(CCCC)/C=N/1.
What is the InChIKey of 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
The InChIKey is XNDNXUAHCWENDU-KXLKIPTASA-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 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene?
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 11-butyl-11-ethyl-2-heptan-3-yl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 54478278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).