3-aminopropoxy-oxo-prop-2-ynylphosphanium

C6H11NO2P+ — CID 57017196

IUPAC3-aminopropoxy-oxo-prop-2-ynylphosphanium
SMILESC#CC[P+](=O)OCCCN
InChIInChI=1S/C6H11NO2P/c1-2-6-10(8)9-5-3-4-7/h1H,3-7H2/q+1
InChIKeyRXPABXAGNOKQKC-UHFFFAOYSA-N
MW160.13 g/mol
LogP0.73
Rot. Bonds5

About 3-aminopropoxy-oxo-prop-2-ynylphosphanium

3-aminopropoxy-oxo-prop-2-ynylphosphanium (PubChem CID 57017196) has the molecular formula C6H11NO2P+ and a molecular weight of 160.13 g/mol. Its IUPAC name is 3-aminopropoxy-oxo-prop-2-ynylphosphanium.

Molecular Properties

Compound Name3-aminopropoxy-oxo-prop-2-ynylphosphanium
PubChem CID57017196
Molecular FormulaC6H11NO2P+
Molecular Weight160.13 g/mol
Exact Mass160.05
IUPAC Name3-aminopropoxy-oxo-prop-2-ynylphosphanium
SMILESC#CC[P+](=O)OCCCN
InChIInChI=1S/C6H11NO2P/c1-2-6-10(8)9-5-3-4-7/h1H,3-7H2/q+1
InChIKeyRXPABXAGNOKQKC-UHFFFAOYSA-N
XLogP0.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropoxy-oxo-prop-2-ynylphosphanium?
The IUPAC name of 3-aminopropoxy-oxo-prop-2-ynylphosphanium (CID 57017196) is 3-aminopropoxy-oxo-prop-2-ynylphosphanium.
What is the SMILES notation for 3-aminopropoxy-oxo-prop-2-ynylphosphanium?
The canonical SMILES for 3-aminopropoxy-oxo-prop-2-ynylphosphanium is C#CC[P+](=O)OCCCN.
What is the InChIKey of 3-aminopropoxy-oxo-prop-2-ynylphosphanium?
The InChIKey is RXPABXAGNOKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2P/c1-2-6-10(8)9-5-3-4-7/h1H,3-7H2/q+1.
What are the key properties of 3-aminopropoxy-oxo-prop-2-ynylphosphanium?
3-aminopropoxy-oxo-prop-2-ynylphosphanium has a molecular weight of 160.13 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropoxy-oxo-prop-2-ynylphosphanium is sourced from PubChem (CID 57017196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).