benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride

C27H30ClNO — CID 44656249

IUPACbenzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride
SMILESCC(C)(C#CC(O)(c1ccccc1)c1ccccc1)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H30NO.ClH/c1-26(2,28(3,4)22-23-14-8-5-9-15-23)20-21-27(29,24-16-10-6-11-17-24)25-18-12-7-13-19-25;/h5-19,29H,22H2,1-4H3;1H/q+1;/p-1
InChIKeyDSIFSVSKKJOTLD-UHFFFAOYSA-M
MW420.00 g/mol
LogP1.99
Rot. Bonds5

About benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride

benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride (PubChem CID 44656249) has the molecular formula C27H30ClNO and a molecular weight of 420.00 g/mol. Its IUPAC name is benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride
PubChem CID44656249
Molecular FormulaC27H30ClNO
Molecular Weight420.00 g/mol
Exact Mass419.20
IUPAC Namebenzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride
SMILESCC(C)(C#CC(O)(c1ccccc1)c1ccccc1)[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H30NO.ClH/c1-26(2,28(3,4)22-23-14-8-5-9-15-23)20-21-27(29,24-16-10-6-11-17-24)25-18-12-7-13-19-25;/h5-19,29H,22H2,1-4H3;1H/q+1;/p-1
InChIKeyDSIFSVSKKJOTLD-UHFFFAOYSA-M
XLogP1.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride?
The IUPAC name of benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride (CID 44656249) is benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride is CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride?
The InChIKey is DSIFSVSKKJOTLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30NO.ClH/c1-26(2,28(3,4)22-23-14-8-5-9-15-23)20-21-27(29,24-16-10-6-11-17-24)25-18-12-7-13-19-25;/h5-19,29H,22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride?
benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride has a molecular weight of 420.00 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride is sourced from PubChem (CID 44656249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).