sodium 3-(1-tritylimidazol-4-yl)propan-1-olate

C25H23N2NaO — CID 23682245

IUPACsodium 3-(1-tritylimidazol-4-yl)propan-1-olate
SMILES[Na+].[O-]CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H23N2O.Na/c28-18-10-17-24-19-27(20-26-24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23;/h1-9,11-16,19-20H,10,17-18H2;/q-1;+1
InChIKeyAPPIJDCFADNVQY-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.02
Rot. Bonds7

About sodium 3-(1-tritylimidazol-4-yl)propan-1-olate

sodium 3-(1-tritylimidazol-4-yl)propan-1-olate (PubChem CID 23682245) has the molecular formula C25H23N2NaO and a molecular weight of 390.46 g/mol. Its IUPAC name is sodium 3-(1-tritylimidazol-4-yl)propan-1-olate.

Molecular Properties

Compound Namesodium 3-(1-tritylimidazol-4-yl)propan-1-olate
PubChem CID23682245
Molecular FormulaC25H23N2NaO
Molecular Weight390.46 g/mol
Exact Mass390.17
IUPAC Namesodium 3-(1-tritylimidazol-4-yl)propan-1-olate
SMILES[Na+].[O-]CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H23N2O.Na/c28-18-10-17-24-19-27(20-26-24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23;/h1-9,11-16,19-20H,10,17-18H2;/q-1;+1
InChIKeyAPPIJDCFADNVQY-UHFFFAOYSA-N
XLogP1.02
TPSA40.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 618231
CID 618231
CID 13688208
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CID 45103805
CID 45103805
CID 21219166
CID 21219166
CID 44206480
CID 44206480
CID 57330007
CID 57330007
CID 67515869
CID 67515869
CID 618233
CID 618233
CID 618240
CID 618240
CID 618242
CID 618242
CID 618252
CID 618252

Frequently Asked Questions

What is the IUPAC name of sodium 3-(1-tritylimidazol-4-yl)propan-1-olate?
The IUPAC name of sodium 3-(1-tritylimidazol-4-yl)propan-1-olate (CID 23682245) is sodium 3-(1-tritylimidazol-4-yl)propan-1-olate.
What is the SMILES notation for sodium 3-(1-tritylimidazol-4-yl)propan-1-olate?
The canonical SMILES for sodium 3-(1-tritylimidazol-4-yl)propan-1-olate is [Na+].[O-]CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of sodium 3-(1-tritylimidazol-4-yl)propan-1-olate?
The InChIKey is APPIJDCFADNVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2O.Na/c28-18-10-17-24-19-27(20-26-24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23;/h1-9,11-16,19-20H,10,17-18H2;/q-1;+1.
What are the key properties of sodium 3-(1-tritylimidazol-4-yl)propan-1-olate?
sodium 3-(1-tritylimidazol-4-yl)propan-1-olate has a molecular weight of 390.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(1-tritylimidazol-4-yl)propan-1-olate is sourced from PubChem (CID 23682245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).