5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium

C17H33N2O+ — CID 163816935

IUPAC5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium
SMILESCN(C)CC[N+](C)(C)CCCCCOC1=CCCC=C1
InChIInChI=1S/C17H33N2O/c1-18(2)13-15-19(3,4)14-9-6-10-16-20-17-11-7-5-8-12-17/h7,11-12H,5-6,8-10,13-16H2,1-4H3/q+1
InChIKeyDCQBMKWESKUPHG-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.05
Rot. Bonds10

About 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium

5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium (PubChem CID 163816935) has the molecular formula C17H33N2O+ and a molecular weight of 281.46 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium
PubChem CID163816935
Molecular FormulaC17H33N2O+
Molecular Weight281.46 g/mol
Exact Mass281.26
IUPAC Name5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium
SMILESCN(C)CC[N+](C)(C)CCCCCOC1=CCCC=C1
InChIInChI=1S/C17H33N2O/c1-18(2)13-15-19(3,4)14-9-6-10-16-20-17-11-7-5-8-12-17/h7,11-12H,5-6,8-10,13-16H2,1-4H3/q+1
InChIKeyDCQBMKWESKUPHG-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2E,4Z,6E)-6-ethoxy-5-propylocta-2,4,6-trienyl]-4-methylpiperazine
CID 142152733
ethane;1-[5-[(3Z)-hexa-1,3,5-trien-2-yl]oxypentyl]-4-methylpiperazine
CID 168195825
6-cyclohexa-1,5-dien-1-yloxy-N,N-diethylhexan-1-amine
CID 173333590
1-[5-[(3Z)-hexa-1,3,5-trien-2-yl]oxypentyl]-4-methylpiperazine
CID 168195826

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium (CID 163816935) is 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium is CN(C)CC[N+](C)(C)CCCCCOC1=CCCC=C1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium?
The InChIKey is DCQBMKWESKUPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2O/c1-18(2)13-15-19(3,4)14-9-6-10-16-20-17-11-7-5-8-12-17/h7,11-12H,5-6,8-10,13-16H2,1-4H3/q+1.
What are the key properties of 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium?
5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium has a molecular weight of 281.46 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yloxypentyl-[2-(dimethylamino)ethyl]-dimethylazanium is sourced from PubChem (CID 163816935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).