1-aminoethoxy-hydroxy-oxophosphanium;butane

C6H17NO3P+ — CID 87487815

IUPAC1-aminoethoxy-hydroxy-oxophosphanium;butane
SMILESCC(N)O[P+](=O)O.CCCC
InChIInChI=1S/C4H10.C2H6NO3P/c1-3-4-2;1-2(3)6-7(4)5/h3-4H2,1-2H3;2H,3H2,1H3/p+1
InChIKeyXAYPXRAGUPGPDY-UHFFFAOYSA-O
MW182.18 g/mol
LogP1.76
Rot. Bonds3

About 1-aminoethoxy-hydroxy-oxophosphanium;butane

1-aminoethoxy-hydroxy-oxophosphanium;butane (PubChem CID 87487815) has the molecular formula C6H17NO3P+ and a molecular weight of 182.18 g/mol. Its IUPAC name is 1-aminoethoxy-hydroxy-oxophosphanium;butane.

Molecular Properties

Compound Name1-aminoethoxy-hydroxy-oxophosphanium;butane
PubChem CID87487815
Molecular FormulaC6H17NO3P+
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name1-aminoethoxy-hydroxy-oxophosphanium;butane
SMILESCC(N)O[P+](=O)O.CCCC
InChIInChI=1S/C4H10.C2H6NO3P/c1-3-4-2;1-2(3)6-7(4)5/h3-4H2,1-2H3;2H,3H2,1H3/p+1
InChIKeyXAYPXRAGUPGPDY-UHFFFAOYSA-O
XLogP1.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethoxy-hydroxy-oxophosphanium;butane?
The IUPAC name of 1-aminoethoxy-hydroxy-oxophosphanium;butane (CID 87487815) is 1-aminoethoxy-hydroxy-oxophosphanium;butane.
What is the SMILES notation for 1-aminoethoxy-hydroxy-oxophosphanium;butane?
The canonical SMILES for 1-aminoethoxy-hydroxy-oxophosphanium;butane is CC(N)O[P+](=O)O.CCCC.
What is the InChIKey of 1-aminoethoxy-hydroxy-oxophosphanium;butane?
The InChIKey is XAYPXRAGUPGPDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H10.C2H6NO3P/c1-3-4-2;1-2(3)6-7(4)5/h3-4H2,1-2H3;2H,3H2,1H3/p+1.
What are the key properties of 1-aminoethoxy-hydroxy-oxophosphanium;butane?
1-aminoethoxy-hydroxy-oxophosphanium;butane has a molecular weight of 182.18 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethoxy-hydroxy-oxophosphanium;butane is sourced from PubChem (CID 87487815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).