acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane

C9H21N2O2P2+ — CID 161077418

IUPACacetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
SMILESCC(=O)O.CCCC[n+]1cc[nH]c1.PP
InChIInChI=1S/C7H12N2.C2H4O2.H4P2/c1-2-3-5-9-6-4-8-7-9;1-2(3)4;1-2/h4,6-7H,2-3,5H2,1H3;1H3,(H,3,4);1-2H2/p+1
InChIKeyDOOGORPSQWSRGU-UHFFFAOYSA-O
MW251.23 g/mol
LogP1.84
Rot. Bonds3

About acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane

acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane (PubChem CID 161077418) has the molecular formula C9H21N2O2P2+ and a molecular weight of 251.23 g/mol. Its IUPAC name is acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane.

Molecular Properties

Compound Nameacetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
PubChem CID161077418
Molecular FormulaC9H21N2O2P2+
Molecular Weight251.23 g/mol
Exact Mass251.11
IUPAC Nameacetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
SMILESCC(=O)O.CCCC[n+]1cc[nH]c1.PP
InChIInChI=1S/C7H12N2.C2H4O2.H4P2/c1-2-3-5-9-6-4-8-7-9;1-2(3)4;1-2/h4,6-7H,2-3,5H2,1H3;1H3,(H,3,4);1-2H2/p+1
InChIKeyDOOGORPSQWSRGU-UHFFFAOYSA-O
XLogP1.84
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane?
The IUPAC name of acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane (CID 161077418) is acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane.
What is the SMILES notation for acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane?
The canonical SMILES for acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane is CC(=O)O.CCCC[n+]1cc[nH]c1.PP.
What is the InChIKey of acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane?
The InChIKey is DOOGORPSQWSRGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2.C2H4O2.H4P2/c1-2-3-5-9-6-4-8-7-9;1-2(3)4;1-2/h4,6-7H,2-3,5H2,1H3;1H3,(H,3,4);1-2H2/p+1.
What are the key properties of acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane?
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane has a molecular weight of 251.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane is sourced from PubChem (CID 161077418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).