3-propoxybuta-1,3-dienylazanium

C7H14NO+ — CID 20980264

IUPAC3-propoxybuta-1,3-dienylazanium
SMILESC=C(C=C[NH3+])OCCC
InChIInChI=1S/C7H13NO/c1-3-6-9-7(2)4-5-8/h4-5H,2-3,6,8H2,1H3/p+1
InChIKeyHCGAABSDBDGHBV-UHFFFAOYSA-O
MW128.19 g/mol
LogP0.68
Rot. Bonds4

About 3-propoxybuta-1,3-dienylazanium

3-propoxybuta-1,3-dienylazanium (PubChem CID 20980264) has the molecular formula C7H14NO+ and a molecular weight of 128.19 g/mol. Its IUPAC name is 3-propoxybuta-1,3-dienylazanium.

Molecular Properties

Compound Name3-propoxybuta-1,3-dienylazanium
PubChem CID20980264
Molecular FormulaC7H14NO+
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name3-propoxybuta-1,3-dienylazanium
SMILESC=C(C=C[NH3+])OCCC
InChIInChI=1S/C7H13NO/c1-3-6-9-7(2)4-5-8/h4-5H,2-3,6,8H2,1H3/p+1
InChIKeyHCGAABSDBDGHBV-UHFFFAOYSA-O
XLogP0.68
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propoxybuta-1,3-dienylazanium?
The IUPAC name of 3-propoxybuta-1,3-dienylazanium (CID 20980264) is 3-propoxybuta-1,3-dienylazanium.
What is the SMILES notation for 3-propoxybuta-1,3-dienylazanium?
The canonical SMILES for 3-propoxybuta-1,3-dienylazanium is C=C(C=C[NH3+])OCCC.
What is the InChIKey of 3-propoxybuta-1,3-dienylazanium?
The InChIKey is HCGAABSDBDGHBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13NO/c1-3-6-9-7(2)4-5-8/h4-5H,2-3,6,8H2,1H3/p+1.
What are the key properties of 3-propoxybuta-1,3-dienylazanium?
3-propoxybuta-1,3-dienylazanium has a molecular weight of 128.19 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxybuta-1,3-dienylazanium is sourced from PubChem (CID 20980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).