2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium

C16H11N4+ — CID 118041546

IUPAC2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium
SMILESC#CC#CC#CC#CC#CC#C[N+](C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C16H11N4/c1-4-5-6-7-8-9-10-11-12-13-15-20(2,3)16-14-18-19-17/h1H,14,16H2,2-3H3/q+1
InChIKeyGAOJHXHAQLQANZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.98
Rot. Bonds3

About 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium

2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium (PubChem CID 118041546) has the molecular formula C16H11N4+ and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium.

Molecular Properties

Compound Name2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium
PubChem CID118041546
Molecular FormulaC16H11N4+
Molecular Weight259.29 g/mol
Exact Mass259.10
IUPAC Name2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium
SMILESC#CC#CC#CC#CC#CC#C[N+](C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C16H11N4/c1-4-5-6-7-8-9-10-11-12-13-15-20(2,3)16-14-18-19-17/h1H,14,16H2,2-3H3/q+1
InChIKeyGAOJHXHAQLQANZ-UHFFFAOYSA-N
XLogP0.98
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-azidohexyl(trimethyl)azanium
CID 152532563
3-azidoprop-1-yne
CID 13328518
1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne
CID 167681435
1-(2-azidoethyl)azocane
CID 61396856
1-azido-11-prop-2-ynoxyundecane
CID 102411227
3-azidopropanenitrile;ethane
CID 91064767
4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium
CID 158002927
1-azidobutane
CID 4563922
tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-hexacosayne
CID 20755377
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontayne
CID 21043403
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
1,14-diazidotetradecane
CID 146463967

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium?
The IUPAC name of 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium (CID 118041546) is 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium.
What is the SMILES notation for 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium?
The canonical SMILES for 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium is C#CC#CC#CC#CC#CC#C[N+](C)(C)CCN=[N+]=[N-].
What is the InChIKey of 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium?
The InChIKey is GAOJHXHAQLQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N4/c1-4-5-6-7-8-9-10-11-12-13-15-20(2,3)16-14-18-19-17/h1H,14,16H2,2-3H3/q+1.
What are the key properties of 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium?
2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium has a molecular weight of 259.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl-dodeca-1,3,5,7,9,11-hexaynyl-dimethylazanium is sourced from PubChem (CID 118041546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).