bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate

C52H66Cl2N2O3 — CID 20976387

IUPACbis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate
SMILESCC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.CC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.O.[Cl-].[Cl-]
InChIInChI=1S/2C26H32NO.2ClH.H2O/c2*1-4-27(3,5-2)25(22-15-9-6-10-16-22)21-26(28,23-17-11-7-12-18-23)24-19-13-8-14-20-24;;;/h2*6-20,25,28H,4-5,21H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeyOZIHNTNRQMNCTJ-UHFFFAOYSA-L
MW838.02 g/mol
LogP4.26
Rot. Bonds16

About bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate

bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate (PubChem CID 20976387) has the molecular formula C52H66Cl2N2O3 and a molecular weight of 838.02 g/mol. Its IUPAC name is bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate.

Molecular Properties

Compound Namebis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate
PubChem CID20976387
Molecular FormulaC52H66Cl2N2O3
Molecular Weight838.02 g/mol
Exact Mass836.45
IUPAC Namebis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate
SMILESCC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.CC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.O.[Cl-].[Cl-]
InChIInChI=1S/2C26H32NO.2ClH.H2O/c2*1-4-27(3,5-2)25(22-15-9-6-10-16-22)21-26(28,23-17-11-7-12-18-23)24-19-13-8-14-20-24;;;/h2*6-20,25,28H,4-5,21H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeyOZIHNTNRQMNCTJ-UHFFFAOYSA-L
XLogP4.26
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.02
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate?
The IUPAC name of bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate (CID 20976387) is bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate.
What is the SMILES notation for bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate?
The canonical SMILES for bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate is CC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.CC[N+](C)(CC)C(CC(O)(c1ccccc1)c1ccccc1)c1ccccc1.O.[Cl-].[Cl-].
What is the InChIKey of bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate?
The InChIKey is OZIHNTNRQMNCTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H32NO.2ClH.H2O/c2*1-4-27(3,5-2)25(22-15-9-6-10-16-22)21-26(28,23-17-11-7-12-18-23)24-19-13-8-14-20-24;;;/h2*6-20,25,28H,4-5,21H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2.
What are the key properties of bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate?
bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate has a molecular weight of 838.02 g/mol, XLogP of 4.26, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethyl-(3-hydroxy-1,3,3-triphenylpropyl)-methylazanium);dichloride;hydrate is sourced from PubChem (CID 20976387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).