(10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium

C21H42N+ — CID 123669456

IUPAC(10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCCCC(C)(C)CCC=C(C)CC1CCC1
InChIInChI=1S/C21H42N/c1-7-22(5,6)17-9-8-15-21(3,4)16-11-12-19(2)18-20-13-10-14-20/h12,20H,7-11,13-18H2,1-6H3/q+1
InChIKeyHHDFLEXVHNFYJJ-UHFFFAOYSA-N
MW308.57 g/mol
LogP6.20
Rot. Bonds11

About (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium

(10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium (PubChem CID 123669456) has the molecular formula C21H42N+ and a molecular weight of 308.57 g/mol. Its IUPAC name is (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium.

Molecular Properties

Compound Name(10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium
PubChem CID123669456
Molecular FormulaC21H42N+
Molecular Weight308.57 g/mol
Exact Mass308.33
IUPAC Name(10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCCCC(C)(C)CCC=C(C)CC1CCC1
InChIInChI=1S/C21H42N/c1-7-22(5,6)17-9-8-15-21(3,4)16-11-12-19(2)18-20-13-10-14-20/h12,20H,7-11,13-18H2,1-6H3/q+1
InChIKeyHHDFLEXVHNFYJJ-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium?
The IUPAC name of (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium (CID 123669456) is (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium.
What is the SMILES notation for (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium?
The canonical SMILES for (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium is CC[N+](C)(C)CCCCC(C)(C)CCC=C(C)CC1CCC1.
What is the InChIKey of (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium?
The InChIKey is HHDFLEXVHNFYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N/c1-7-22(5,6)17-9-8-15-21(3,4)16-11-12-19(2)18-20-13-10-14-20/h12,20H,7-11,13-18H2,1-6H3/q+1.
What are the key properties of (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium?
(10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium has a molecular weight of 308.57 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10-cyclobutyl-5,5,9-trimethyldec-8-enyl)-ethyl-dimethylazanium is sourced from PubChem (CID 123669456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).