(E)-butyl-ethylidene-hydroxyazanium

C6H14NO+ — CID 58947042

IUPAC(E)-butyl-ethylidene-hydroxyazanium
SMILESC/C=[N+](/O)CCCC
InChIInChI=1S/C6H14NO/c1-3-5-6-7(8)4-2/h4,8H,3,5-6H2,1-2H3/q+1/b7-4+
InChIKeyGIWIHSHOYYNIRX-QPJJXVBHSA-N
MW116.18 g/mol
LogP1.28
Rot. Bonds3

About (E)-butyl-ethylidene-hydroxyazanium

(E)-butyl-ethylidene-hydroxyazanium (PubChem CID 58947042) has the molecular formula C6H14NO+ and a molecular weight of 116.18 g/mol. Its IUPAC name is (E)-butyl-ethylidene-hydroxyazanium.

Molecular Properties

Compound Name(E)-butyl-ethylidene-hydroxyazanium
PubChem CID58947042
Molecular FormulaC6H14NO+
Molecular Weight116.18 g/mol
Exact Mass116.11
IUPAC Name(E)-butyl-ethylidene-hydroxyazanium
SMILESC/C=[N+](/O)CCCC
InChIInChI=1S/C6H14NO/c1-3-5-6-7(8)4-2/h4,8H,3,5-6H2,1-2H3/q+1/b7-4+
InChIKeyGIWIHSHOYYNIRX-QPJJXVBHSA-N
XLogP1.28
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.28
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'}

Analyze (E)-butyl-ethylidene-hydroxyazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-butyl-ethylidene-hydroxyazanium?
The IUPAC name of (E)-butyl-ethylidene-hydroxyazanium (CID 58947042) is (E)-butyl-ethylidene-hydroxyazanium.
What is the SMILES notation for (E)-butyl-ethylidene-hydroxyazanium?
The canonical SMILES for (E)-butyl-ethylidene-hydroxyazanium is C/C=[N+](/O)CCCC.
What is the InChIKey of (E)-butyl-ethylidene-hydroxyazanium?
The InChIKey is GIWIHSHOYYNIRX-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H14NO/c1-3-5-6-7(8)4-2/h4,8H,3,5-6H2,1-2H3/q+1/b7-4+.
What are the key properties of (E)-butyl-ethylidene-hydroxyazanium?
(E)-butyl-ethylidene-hydroxyazanium has a molecular weight of 116.18 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-butyl-ethylidene-hydroxyazanium is sourced from PubChem (CID 58947042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).