ethyl-hydroxy-pent-2-enylideneazanium

C7H14NO+ — CID 123469293

IUPACethyl-hydroxy-pent-2-enylideneazanium
SMILESCCC=CC=[N+](O)CC
InChIInChI=1S/C7H14NO/c1-3-5-6-7-8(9)4-2/h5-7,9H,3-4H2,1-2H3/q+1
InChIKeyFQBKJXSCJGVTLL-UHFFFAOYSA-N
MW128.19 g/mol
LogP1.45
Rot. Bonds3

About ethyl-hydroxy-pent-2-enylideneazanium

ethyl-hydroxy-pent-2-enylideneazanium (PubChem CID 123469293) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is ethyl-hydroxy-pent-2-enylideneazanium.

Molecular Properties

Compound Nameethyl-hydroxy-pent-2-enylideneazanium
PubChem CID123469293
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Nameethyl-hydroxy-pent-2-enylideneazanium
SMILESCCC=CC=[N+](O)CC
InChIInChI=1S/C7H14NO/c1-3-5-6-7-8(9)4-2/h5-7,9H,3-4H2,1-2H3/q+1
InChIKeyFQBKJXSCJGVTLL-UHFFFAOYSA-N
XLogP1.45
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-hydroxy-pent-2-enylideneazanium?
The IUPAC name of ethyl-hydroxy-pent-2-enylideneazanium (CID 123469293) is ethyl-hydroxy-pent-2-enylideneazanium.
What is the SMILES notation for ethyl-hydroxy-pent-2-enylideneazanium?
The canonical SMILES for ethyl-hydroxy-pent-2-enylideneazanium is CCC=CC=[N+](O)CC.
What is the InChIKey of ethyl-hydroxy-pent-2-enylideneazanium?
The InChIKey is FQBKJXSCJGVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO/c1-3-5-6-7-8(9)4-2/h5-7,9H,3-4H2,1-2H3/q+1.
What are the key properties of ethyl-hydroxy-pent-2-enylideneazanium?
ethyl-hydroxy-pent-2-enylideneazanium has a molecular weight of 128.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hydroxy-pent-2-enylideneazanium is sourced from PubChem (CID 123469293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).