benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide

C51H60BNO3 — CID 22372528

IUPACbenzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide
SMILESCC(C)(C)c1cc(C(=O)OCCC[N+](C)(C)Cc2ccccc2)cc(C(C)(C)C)c1O.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H39NO3.C24H20B/c1-26(2,3)22-17-21(18-23(24(22)29)27(4,5)6)25(30)31-16-12-15-28(7,8)19-20-13-10-9-11-14-20;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h9-11,13-14,17-18H,12,15-16,19H2,1-8H3;1-20H/q;-1/p+1
InChIKeyVLNCLTDRJLTTSR-UHFFFAOYSA-O
MW745.86 g/mol
LogP8.87
Rot. Bonds11

About benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide

benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide (PubChem CID 22372528) has the molecular formula C51H60BNO3 and a molecular weight of 745.86 g/mol. Its IUPAC name is benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide.

Molecular Properties

Compound Namebenzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide
PubChem CID22372528
Molecular FormulaC51H60BNO3
Molecular Weight745.86 g/mol
Exact Mass745.47
IUPAC Namebenzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide
SMILESCC(C)(C)c1cc(C(=O)OCCC[N+](C)(C)Cc2ccccc2)cc(C(C)(C)C)c1O.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H39NO3.C24H20B/c1-26(2,3)22-17-21(18-23(24(22)29)27(4,5)6)25(30)31-16-12-15-28(7,8)19-20-13-10-9-11-14-20;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h9-11,13-14,17-18H,12,15-16,19H2,1-8H3;1-20H/q;-1/p+1
InChIKeyVLNCLTDRJLTTSR-UHFFFAOYSA-O
XLogP8.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.86
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide?
The IUPAC name of benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide (CID 22372528) is benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide.
What is the SMILES notation for benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide?
The canonical SMILES for benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide is CC(C)(C)c1cc(C(=O)OCCC[N+](C)(C)Cc2ccccc2)cc(C(C)(C)C)c1O.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide?
The InChIKey is VLNCLTDRJLTTSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39NO3.C24H20B/c1-26(2,3)22-17-21(18-23(24(22)29)27(4,5)6)25(30)31-16-12-15-28(7,8)19-20-13-10-9-11-14-20;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h9-11,13-14,17-18H,12,15-16,19H2,1-8H3;1-20H/q;-1/p+1.
What are the key properties of benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide?
benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide has a molecular weight of 745.86 g/mol, XLogP of 8.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(3,5-ditert-butyl-4-hydroxybenzoyl)oxypropyl]-dimethylazanium;tetraphenylboranuide is sourced from PubChem (CID 22372528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).