5,5-diphenylhex-2-ynyl(diethyl)azanium chloride

C22H28ClN — CID 44657475

IUPAC5,5-diphenylhex-2-ynyl(diethyl)azanium chloride
SMILESCC[NH+](CC)CC#CCC(C)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H27N.ClH/c1-4-23(5-2)19-13-12-18-22(3,20-14-8-6-9-15-20)21-16-10-7-11-17-21;/h6-11,14-17H,4-5,18-19H2,1-3H3;1H
InChIKeyWOLJNABPEMDNLM-UHFFFAOYSA-N
MW341.93 g/mol
LogP0.31
Rot. Bonds6

About 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride

5,5-diphenylhex-2-ynyl(diethyl)azanium chloride (PubChem CID 44657475) has the molecular formula C22H28ClN and a molecular weight of 341.93 g/mol. Its IUPAC name is 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride.

Molecular Properties

Compound Name5,5-diphenylhex-2-ynyl(diethyl)azanium chloride
PubChem CID44657475
Molecular FormulaC22H28ClN
Molecular Weight341.93 g/mol
Exact Mass341.19
IUPAC Name5,5-diphenylhex-2-ynyl(diethyl)azanium chloride
SMILESCC[NH+](CC)CC#CCC(C)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H27N.ClH/c1-4-23(5-2)19-13-12-18-22(3,20-14-8-6-9-15-20)21-16-10-7-11-17-21;/h6-11,14-17H,4-5,18-19H2,1-3H3;1H
InChIKeyWOLJNABPEMDNLM-UHFFFAOYSA-N
XLogP0.31
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride?
The IUPAC name of 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride (CID 44657475) is 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride.
What is the SMILES notation for 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride?
The canonical SMILES for 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride is CC[NH+](CC)CC#CCC(C)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride?
The InChIKey is WOLJNABPEMDNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N.ClH/c1-4-23(5-2)19-13-12-18-22(3,20-14-8-6-9-15-20)21-16-10-7-11-17-21;/h6-11,14-17H,4-5,18-19H2,1-3H3;1H.
What are the key properties of 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride?
5,5-diphenylhex-2-ynyl(diethyl)azanium chloride has a molecular weight of 341.93 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diphenylhex-2-ynyl(diethyl)azanium chloride is sourced from PubChem (CID 44657475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).