benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide

C45H44BNO — CID 19890495

IUPACbenzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide
SMILESC[N+](C)(CCOc1ccc2ccccc2c1)Cc1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C21H24NO/c1-5-13-21(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;1-22(2,17-18-8-4-3-5-9-18)14-15-23-21-13-12-19-10-6-7-11-20(19)16-21/h1-20H;3-13,16H,14-15,17H2,1-2H3/q-1;+1
InChIKeyDZRLHQDUBILIAN-UHFFFAOYSA-N
MW625.67 g/mol
LogP7.56
Rot. Bonds10

About benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide

benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide (PubChem CID 19890495) has the molecular formula C45H44BNO and a molecular weight of 625.67 g/mol. Its IUPAC name is benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide
PubChem CID19890495
Molecular FormulaC45H44BNO
Molecular Weight625.67 g/mol
Exact Mass625.35
IUPAC Namebenzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide
SMILESC[N+](C)(CCOc1ccc2ccccc2c1)Cc1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C21H24NO/c1-5-13-21(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;1-22(2,17-18-8-4-3-5-9-18)14-15-23-21-13-12-19-10-6-7-11-20(19)16-21/h1-20H;3-13,16H,14-15,17H2,1-2H3/q-1;+1
InChIKeyDZRLHQDUBILIAN-UHFFFAOYSA-N
XLogP7.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide?
The IUPAC name of benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide (CID 19890495) is benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide.
What is the SMILES notation for benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide?
The canonical SMILES for benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide is C[N+](C)(CCOc1ccc2ccccc2c1)Cc1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide?
The InChIKey is DZRLHQDUBILIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C21H24NO/c1-5-13-21(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;1-22(2,17-18-8-4-3-5-9-18)14-15-23-21-13-12-19-10-6-7-11-20(19)16-21/h1-20H;3-13,16H,14-15,17H2,1-2H3/q-1;+1.
What are the key properties of benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide?
benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide has a molecular weight of 625.67 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-naphthalen-2-yloxyethyl)azanium;tetraphenylboranuide is sourced from PubChem (CID 19890495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).