non-2-ynyl(trioctyl)azanium

C33H66N+ — CID 71385912

IUPACnon-2-ynyl(trioctyl)azanium
SMILESCCCCCCC#CC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H66N/c1-5-9-13-17-21-25-29-33-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-24,26-28,30-33H2,1-4H3/q+1
InChIKeyLIXSIUKCXSIDHP-UHFFFAOYSA-N
MW476.90 g/mol
LogP10.86
Rot. Bonds26

About non-2-ynyl(trioctyl)azanium

non-2-ynyl(trioctyl)azanium (PubChem CID 71385912) has the molecular formula C33H66N+ and a molecular weight of 476.90 g/mol. Its IUPAC name is non-2-ynyl(trioctyl)azanium.

Molecular Properties

Compound Namenon-2-ynyl(trioctyl)azanium
PubChem CID71385912
Molecular FormulaC33H66N+
Molecular Weight476.90 g/mol
Exact Mass476.52
IUPAC Namenon-2-ynyl(trioctyl)azanium
SMILESCCCCCCC#CC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H66N/c1-5-9-13-17-21-25-29-33-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-24,26-28,30-33H2,1-4H3/q+1
InChIKeyLIXSIUKCXSIDHP-UHFFFAOYSA-N
XLogP10.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

henicos-8-yne
CID 22224321
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
hexadecyl(trihexyl)azanium
CID 19021069
tri(heptadecyl)-octylazanium
CID 87809516
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
pentyl-tri(tridecyl)azanium
CID 87897500
heptyl(tripentyl)azanium
CID 87447622
octadecyl-tri(undecyl)azanium
CID 87811974
decyl-tri(undecyl)azanium
CID 87810629
octyl-tri(pentadecyl)azanium
CID 87809127

Frequently Asked Questions

What is the IUPAC name of non-2-ynyl(trioctyl)azanium?
The IUPAC name of non-2-ynyl(trioctyl)azanium (CID 71385912) is non-2-ynyl(trioctyl)azanium.
What is the SMILES notation for non-2-ynyl(trioctyl)azanium?
The canonical SMILES for non-2-ynyl(trioctyl)azanium is CCCCCCC#CC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of non-2-ynyl(trioctyl)azanium?
The InChIKey is LIXSIUKCXSIDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N/c1-5-9-13-17-21-25-29-33-34(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-24,26-28,30-33H2,1-4H3/q+1.
What are the key properties of non-2-ynyl(trioctyl)azanium?
non-2-ynyl(trioctyl)azanium has a molecular weight of 476.90 g/mol, XLogP of 10.86, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-ynyl(trioctyl)azanium is sourced from PubChem (CID 71385912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).