bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium

C23H27N2O4P — CID 142727002

IUPACbis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium
SMILESCc1cc(C)c(C(=O)P(=O)([O-])C(=O)c2c(C)cc(C)cc2C)c(C)c1.c1c[nH+]c[nH]1
InChIInChI=1S/C20H23O4P.C3H4N2/c1-11-7-13(3)17(14(4)8-11)19(21)25(23,24)20(22)18-15(5)9-12(2)10-16(18)6;1-2-5-3-4-1/h7-10H,1-6H3,(H,23,24);1-3H,(H,4,5)
InChIKeyWWZHBBNHZXHKKC-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.98
Rot. Bonds4

About bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium

bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium (PubChem CID 142727002) has the molecular formula C23H27N2O4P and a molecular weight of 426.45 g/mol. Its IUPAC name is bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium.

Molecular Properties

Compound Namebis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium
PubChem CID142727002
Molecular FormulaC23H27N2O4P
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Namebis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium
SMILESCc1cc(C)c(C(=O)P(=O)([O-])C(=O)c2c(C)cc(C)cc2C)c(C)c1.c1c[nH+]c[nH]1
InChIInChI=1S/C20H23O4P.C3H4N2/c1-11-7-13(3)17(14(4)8-11)19(21)25(23,24)20(22)18-15(5)9-12(2)10-16(18)6;1-2-5-3-4-1/h7-10H,1-6H3,(H,23,24);1-3H,(H,4,5)
InChIKeyWWZHBBNHZXHKKC-UHFFFAOYSA-N
XLogP3.98
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium?
The IUPAC name of bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium (CID 142727002) is bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium.
What is the SMILES notation for bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium?
The canonical SMILES for bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium is Cc1cc(C)c(C(=O)P(=O)([O-])C(=O)c2c(C)cc(C)cc2C)c(C)c1.c1c[nH+]c[nH]1.
What is the InChIKey of bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium?
The InChIKey is WWZHBBNHZXHKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O4P.C3H4N2/c1-11-7-13(3)17(14(4)8-11)19(21)25(23,24)20(22)18-15(5)9-12(2)10-16(18)6;1-2-5-3-4-1/h7-10H,1-6H3,(H,23,24);1-3H,(H,4,5).
What are the key properties of bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium?
bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium has a molecular weight of 426.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylbenzoyl)phosphinate;1H-imidazol-3-ium is sourced from PubChem (CID 142727002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).