ethyl-dimethyl-oct-1-ynoxyazanium

C12H24NO+ — CID 21279585

IUPACethyl-dimethyl-oct-1-ynoxyazanium
SMILESCCCCCCC#CO[N+](C)(C)CC
InChIInChI=1S/C12H24NO/c1-5-7-8-9-10-11-12-14-13(3,4)6-2/h5-10H2,1-4H3/q+1
InChIKeyBLOUZYJHSLANMT-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.95
Rot. Bonds6

About ethyl-dimethyl-oct-1-ynoxyazanium

ethyl-dimethyl-oct-1-ynoxyazanium (PubChem CID 21279585) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is ethyl-dimethyl-oct-1-ynoxyazanium.

Molecular Properties

Compound Nameethyl-dimethyl-oct-1-ynoxyazanium
PubChem CID21279585
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Nameethyl-dimethyl-oct-1-ynoxyazanium
SMILESCCCCCCC#CO[N+](C)(C)CC
InChIInChI=1S/C12H24NO/c1-5-7-8-9-10-11-12-14-13(3,4)6-2/h5-10H2,1-4H3/q+1
InChIKeyBLOUZYJHSLANMT-UHFFFAOYSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
1-propan-2-yloxyoct-1-yne
CID 174437797
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927
trimethyl(tetracosa-5,7-diynyl)azanium
CID 101024273
octadec-1-ynoxy hydrogen sulfate
CID 142735536
dodec-1-ynoxy hydrogen sulfate
CID 142735539

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-oct-1-ynoxyazanium?
The IUPAC name of ethyl-dimethyl-oct-1-ynoxyazanium (CID 21279585) is ethyl-dimethyl-oct-1-ynoxyazanium.
What is the SMILES notation for ethyl-dimethyl-oct-1-ynoxyazanium?
The canonical SMILES for ethyl-dimethyl-oct-1-ynoxyazanium is CCCCCCC#CO[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-oct-1-ynoxyazanium?
The InChIKey is BLOUZYJHSLANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO/c1-5-7-8-9-10-11-12-14-13(3,4)6-2/h5-10H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-oct-1-ynoxyazanium?
ethyl-dimethyl-oct-1-ynoxyazanium has a molecular weight of 198.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-oct-1-ynoxyazanium is sourced from PubChem (CID 21279585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).