[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate

C20H19N4O4P — CID 139244412

IUPAC[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate
SMILESCn1ccnc1-c1ccccc1OP(=O)([O-])Oc1ccccc1-c1[nH]cc[n+]1C
InChIInChI=1S/C20H19N4O4P/c1-23-13-11-21-19(23)15-7-3-5-9-17(15)27-29(25,26)28-18-10-6-4-8-16(18)20-22-12-14-24(20)2/h3-14H,1-2H3,(H,25,26)
InChIKeyFYWPCJBSSKBQMI-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.83
Rot. Bonds6

About [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate

[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate (PubChem CID 139244412) has the molecular formula C20H19N4O4P and a molecular weight of 410.37 g/mol. Its IUPAC name is [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate.

Molecular Properties

Compound Name[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate
PubChem CID139244412
Molecular FormulaC20H19N4O4P
Molecular Weight410.37 g/mol
Exact Mass410.11
IUPAC Name[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate
SMILESCn1ccnc1-c1ccccc1OP(=O)([O-])Oc1ccccc1-c1[nH]cc[n+]1C
InChIInChI=1S/C20H19N4O4P/c1-23-13-11-21-19(23)15-7-3-5-9-17(15)27-29(25,26)28-18-10-6-4-8-16(18)20-22-12-14-24(20)2/h3-14H,1-2H3,(H,25,26)
InChIKeyFYWPCJBSSKBQMI-UHFFFAOYSA-N
XLogP2.83
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2R)-2-[[2-hydroxy-5-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol dichloride
CID 136241445
2-(1H-Imidazol-2-yl)phenol
CID 135729010
[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] hydrogen phosphate
CID 139244415
1-(1H-imidazol-2-ylmethyl)-5-[(E)-2-(2-methoxyphenyl)vinyl]-4-phenyl-1H-imidazole
CID 50960936
1-{3-[2-(1H-imidazol-2-yl)phenoxy]propyl}-1H-imidazole
CID 56713199
2-(1H-Imidazol-2-yl)phenyl dihydrogen phosphate
CID 16663706
Bis[2-(1-methylimidazol-2-yl)phenyl] hydrogen phosphate
CID 91112120
Bis[2-(1H-imidazol-2-yl)phenolato-kappa^2^N,O]zinc(II) methanol solvate
CID 139070671
2-(2'-Imidazolium)phenyl hydrogen phosphate
CID 139090431
cobalt(2+);bis(2-(1H-imidazol-2-yl)phenolate);methanol
CID 139173835
bis(2-(1H-imidazol-2-yl)phenolate);methylsulfinylmethane;oxygen(2-);vanadium(4+)
CID 168342595
2-(1H-imidazol-3-ium-2-yl)phenolate;2-(1H-imidazol-2-yl)phenolate;bis(oxygen(2-));vanadium
CID 168342596

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate?
The IUPAC name of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate (CID 139244412) is [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate.
What is the SMILES notation for [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate?
The canonical SMILES for [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate is Cn1ccnc1-c1ccccc1OP(=O)([O-])Oc1ccccc1-c1[nH]cc[n+]1C.
What is the InChIKey of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate?
The InChIKey is FYWPCJBSSKBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O4P/c1-23-13-11-21-19(23)15-7-3-5-9-17(15)27-29(25,26)28-18-10-6-4-8-16(18)20-22-12-14-24(20)2/h3-14H,1-2H3,(H,25,26).
What are the key properties of [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate?
[2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate has a molecular weight of 410.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1H-imidazol-3-ium-2-yl)phenyl] [2-(1-methylimidazol-2-yl)phenyl] phosphate is sourced from PubChem (CID 139244412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).