1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide

C25H28BrN — CID 12005591

IUPAC1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide
SMILESCc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1.[Br-]
InChIInChI=1S/C25H28N.BrH/c1-22-10-14-24(15-11-22)8-6-20-26(18-4-3-5-19-26)21-7-9-25-16-12-23(2)13-17-25;/h10-17H,3-5,18-21H2,1-2H3;1H/q+1;/p-1
InChIKeyZADRKTKNQPEJSQ-UHFFFAOYSA-M
MW422.41 g/mol
LogP1.71
Rot. Bonds2

About 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide

1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide (PubChem CID 12005591) has the molecular formula C25H28BrN and a molecular weight of 422.41 g/mol. Its IUPAC name is 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide.

Molecular Properties

Compound Name1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide
PubChem CID12005591
Molecular FormulaC25H28BrN
Molecular Weight422.41 g/mol
Exact Mass421.14
IUPAC Name1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide
SMILESCc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1.[Br-]
InChIInChI=1S/C25H28N.BrH/c1-22-10-14-24(15-11-22)8-6-20-26(18-4-3-5-19-26)21-7-9-25-16-12-23(2)13-17-25;/h10-17H,3-5,18-21H2,1-2H3;1H/q+1;/p-1
InChIKeyZADRKTKNQPEJSQ-UHFFFAOYSA-M
XLogP1.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide?
The IUPAC name of 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide (CID 12005591) is 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide.
What is the SMILES notation for 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide?
The canonical SMILES for 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide is Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1.[Br-].
What is the InChIKey of 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide?
The InChIKey is ZADRKTKNQPEJSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N.BrH/c1-22-10-14-24(15-11-22)8-6-20-26(18-4-3-5-19-26)21-7-9-25-16-12-23(2)13-17-25;/h10-17H,3-5,18-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide?
1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide has a molecular weight of 422.41 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(4-methylphenyl)prop-2-ynyl]piperidin-1-ium bromide is sourced from PubChem (CID 12005591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).