11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene

C19H33N — CID 54179396

IUPAC11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC1(CC)/C=N/C(CC)CC=CCCC=CC1
InChIInChI=1S/C19H33N/c1-4-7-15-19(6-3)16-13-11-9-8-10-12-14-18(5-2)20-17-19/h10-13,17-18H,4-9,14-16H2,1-3H3/b12-10?,13-11?,20-17+
InChIKeyPASVQKQOMVVDHD-NEMCSBFMSA-N
MW275.48 g/mol
LogP6.11
Rot. Bonds5

About 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene

11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene (PubChem CID 54179396) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene
PubChem CID54179396
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene
SMILESCCCCC1(CC)/C=N/C(CC)CC=CCCC=CC1
InChIInChI=1S/C19H33N/c1-4-7-15-19(6-3)16-13-11-9-8-10-12-14-18(5-2)20-17-19/h10-13,17-18H,4-9,14-16H2,1-3H3/b12-10?,13-11?,20-17+
InChIKeyPASVQKQOMVVDHD-NEMCSBFMSA-N
XLogP6.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 56.11
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 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene (CID 54179396) is 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene is CCCCC1(CC)/C=N/C(CC)CC=CCCC=CC1.
What is the InChIKey of 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene?
The InChIKey is PASVQKQOMVVDHD-NEMCSBFMSA-N. The full InChI is InChI=1S/C19H33N/c1-4-7-15-19(6-3)16-13-11-9-8-10-12-14-18(5-2)20-17-19/h10-13,17-18H,4-9,14-16H2,1-3H3/b12-10?,13-11?,20-17+.
What are the key properties of 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene?
11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene has a molecular weight of 275.48 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-2,11-diethyl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 54179396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).