5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane

C23H43N — CID 123167918

IUPAC5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane
SMILESC=C=CCC(C)C1CCCCN(C)CCCC(CC(C)(C)CC)C1
InChIInChI=1S/C23H43N/c1-7-9-13-20(3)22-15-10-11-16-24(6)17-12-14-21(18-22)19-23(4,5)8-2/h9,20-22H,1,8,10-19H2,2-6H3
InChIKeyKJNUSMGSNVRNIX-UHFFFAOYSA-N
MW333.60 g/mol
LogP6.70
Rot. Bonds6

About 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane

5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane (PubChem CID 123167918) has the molecular formula C23H43N and a molecular weight of 333.60 g/mol. Its IUPAC name is 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane.

Molecular Properties

Compound Name5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane
PubChem CID123167918
Molecular FormulaC23H43N
Molecular Weight333.60 g/mol
Exact Mass333.34
IUPAC Name5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane
SMILESC=C=CCC(C)C1CCCCN(C)CCCC(CC(C)(C)CC)C1
InChIInChI=1S/C23H43N/c1-7-9-13-20(3)22-15-10-11-16-24(6)17-12-14-21(18-22)19-23(4,5)8-2/h9,20-22H,1,8,10-19H2,2-6H3
InChIKeyKJNUSMGSNVRNIX-UHFFFAOYSA-N
XLogP6.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.60
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane?
The IUPAC name of 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane (CID 123167918) is 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane.
What is the SMILES notation for 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane?
The canonical SMILES for 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane is C=C=CCC(C)C1CCCCN(C)CCCC(CC(C)(C)CC)C1.
What is the InChIKey of 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane?
The InChIKey is KJNUSMGSNVRNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N/c1-7-9-13-20(3)22-15-10-11-16-24(6)17-12-14-21(18-22)19-23(4,5)8-2/h9,20-22H,1,8,10-19H2,2-6H3.
What are the key properties of 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane?
5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane has a molecular weight of 333.60 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylbutyl)-7-hexa-4,5-dien-2-yl-1-methyl-azacycloundecane is sourced from PubChem (CID 123167918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).