1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide

C22H26BrNO — CID 18528359

IUPAC1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide
SMILESC(#Cc1ccccc1)C[N+]1(CCOc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C22H26NO.BrH/c1-4-11-21(12-5-1)13-10-18-23(16-8-3-9-17-23)19-20-24-22-14-6-2-7-15-22;/h1-2,4-7,11-12,14-15H,3,8-9,16-20H2;1H/q+1;/p-1
InChIKeyRALHLVAHTNLONN-UHFFFAOYSA-M
MW400.36 g/mol
LogP1.12
Rot. Bonds5

About 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide

1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide (PubChem CID 18528359) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide
PubChem CID18528359
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide
SMILESC(#Cc1ccccc1)C[N+]1(CCOc2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C22H26NO.BrH/c1-4-11-21(12-5-1)13-10-18-23(16-8-3-9-17-23)19-20-24-22-14-6-2-7-15-22;/h1-2,4-7,11-12,14-15H,3,8-9,16-20H2;1H/q+1;/p-1
InChIKeyRALHLVAHTNLONN-UHFFFAOYSA-M
XLogP1.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
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 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide?
The IUPAC name of 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide (CID 18528359) is 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide.
What is the SMILES notation for 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide?
The canonical SMILES for 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide is C(#Cc1ccccc1)C[N+]1(CCOc2ccccc2)CCCCC1.[Br-].
What is the InChIKey of 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide?
The InChIKey is RALHLVAHTNLONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO.BrH/c1-4-11-21(12-5-1)13-10-18-23(16-8-3-9-17-23)19-20-24-22-14-6-2-7-15-22;/h1-2,4-7,11-12,14-15H,3,8-9,16-20H2;1H/q+1;/p-1.
What are the key properties of 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide?
1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide has a molecular weight of 400.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-1-(3-phenylprop-2-ynyl)piperidin-1-ium bromide is sourced from PubChem (CID 18528359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).