1-hex-5-ynyl-1-methylpiperazin-1-ium

C11H21N2+ — CID 22649218

IUPAC1-hex-5-ynyl-1-methylpiperazin-1-ium
SMILESC#CCCCC[N+]1(C)CCNCC1
InChIInChI=1S/C11H21N2/c1-3-4-5-6-9-13(2)10-7-12-8-11-13/h1,12H,4-11H2,2H3/q+1
InChIKeyOTVJIAVELCGXPI-UHFFFAOYSA-N
MW181.30 g/mol
LogP0.84
Rot. Bonds4

About 1-hex-5-ynyl-1-methylpiperazin-1-ium

1-hex-5-ynyl-1-methylpiperazin-1-ium (PubChem CID 22649218) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-hex-5-ynyl-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name1-hex-5-ynyl-1-methylpiperazin-1-ium
PubChem CID22649218
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1-hex-5-ynyl-1-methylpiperazin-1-ium
SMILESC#CCCCC[N+]1(C)CCNCC1
InChIInChI=1S/C11H21N2/c1-3-4-5-6-9-13(2)10-7-12-8-11-13/h1,12H,4-11H2,2H3/q+1
InChIKeyOTVJIAVELCGXPI-UHFFFAOYSA-N
XLogP0.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-hex-5-ynyl-1-methylpiperazin-1-ium 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-Pentylpiperazine
CID 2737112
1-Hexylpiperazine
CID 2736513
1,2-Ethanediamine, N1-[2-(1-piperidinyl)ethyl]-
CID 79725
Methyl(2-(piperidin-1-yl)ethyl)amine
CID 3157473
1-Heptylpiperazine
CID 2736510
5-(4-Methylpiperazin-1-yl)pentan-1-amine
CID 7138463
Methyl(1-(piperidin-1-yl)propan-2-yl)amine
CID 17999034
Ethyl[2-(piperidin-1-yl)ethyl]amine
CID 18753007
1-(But-3-yn-1-yl)piperazine dihydrochloride
CID 45792013
1-(Prop-2-yn-1-yl)piperidin-3-amine
CID 54595056
1-(But-3-yn-1-yl)-3,3-dimethylpiperazine
CID 64952635
Methyl[2-(piperidin-1-yl)ethyl]amine dihydrochloride
CID 121553853

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-1-methylpiperazin-1-ium?
The IUPAC name of 1-hex-5-ynyl-1-methylpiperazin-1-ium (CID 22649218) is 1-hex-5-ynyl-1-methylpiperazin-1-ium.
What is the SMILES notation for 1-hex-5-ynyl-1-methylpiperazin-1-ium?
The canonical SMILES for 1-hex-5-ynyl-1-methylpiperazin-1-ium is C#CCCCC[N+]1(C)CCNCC1.
What is the InChIKey of 1-hex-5-ynyl-1-methylpiperazin-1-ium?
The InChIKey is OTVJIAVELCGXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-3-4-5-6-9-13(2)10-7-12-8-11-13/h1,12H,4-11H2,2H3/q+1.
What are the key properties of 1-hex-5-ynyl-1-methylpiperazin-1-ium?
1-hex-5-ynyl-1-methylpiperazin-1-ium has a molecular weight of 181.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-1-methylpiperazin-1-ium is sourced from PubChem (CID 22649218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).