dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one

C28H32N2O4P+ — CID 70278239

IUPACdihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one
SMILESCCCCCCCn1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1=O.O=[P+](O)O
InChIInChI=1S/C28H30N2O.HO3P/c1-2-3-4-5-15-22-29-26(23-16-9-6-10-17-23)27(24-18-11-7-12-19-24)30(28(29)31)25-20-13-8-14-21-25;1-4(2)3/h6-14,16-21H,2-5,15,22H2,1H3;(H-,1,2,3)/p+1
InChIKeyPWUYKKDYKJHFRP-UHFFFAOYSA-O
MW491.55 g/mol
LogP6.57
Rot. Bonds9

About dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one

dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one (PubChem CID 70278239) has the molecular formula C28H32N2O4P+ and a molecular weight of 491.55 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one
PubChem CID70278239
Molecular FormulaC28H32N2O4P+
Molecular Weight491.55 g/mol
Exact Mass491.21
IUPAC Namedihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one
SMILESCCCCCCCn1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1=O.O=[P+](O)O
InChIInChI=1S/C28H30N2O.HO3P/c1-2-3-4-5-15-22-29-26(23-16-9-6-10-17-23)27(24-18-11-7-12-19-24)30(28(29)31)25-20-13-8-14-21-25;1-4(2)3/h6-14,16-21H,2-5,15,22H2,1H3;(H-,1,2,3)/p+1
InChIKeyPWUYKKDYKJHFRP-UHFFFAOYSA-O
XLogP6.57
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one?
The IUPAC name of dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one (CID 70278239) is dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one.
What is the SMILES notation for dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one?
The canonical SMILES for dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one is CCCCCCCn1c(-c2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1=O.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one?
The InChIKey is PWUYKKDYKJHFRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O.HO3P/c1-2-3-4-5-15-22-29-26(23-16-9-6-10-17-23)27(24-18-11-7-12-19-24)30(28(29)31)25-20-13-8-14-21-25;1-4(2)3/h6-14,16-21H,2-5,15,22H2,1H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one?
dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one has a molecular weight of 491.55 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;1-heptyl-3,4,5-triphenylimidazol-2-one is sourced from PubChem (CID 70278239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).