1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride

C26H33BrClN — CID 6445388

IUPAC1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride
SMILESC/C(=C\C[N+]1(C/C=C/Cc2ccccc2Br)CCCCC1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H33BrN.ClH/c1-23(22-24-12-4-2-5-13-24)17-21-28(18-9-3-10-19-28)20-11-8-15-25-14-6-7-16-26(25)27;/h2,4-8,11-14,16-17H,3,9-10,15,18-22H2,1H3;1H/q+1;/p-1/b11-8+,23-17+;
InChIKeyGVGGVXVZGIZMBX-XQQRSLIFSA-M
MW474.91 g/mol
LogP3.74
Rot. Bonds8

About 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride

1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride (PubChem CID 6445388) has the molecular formula C26H33BrClN and a molecular weight of 474.91 g/mol. Its IUPAC name is 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride
PubChem CID6445388
Molecular FormulaC26H33BrClN
Molecular Weight474.91 g/mol
Exact Mass473.15
IUPAC Name1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride
SMILESC/C(=C\C[N+]1(C/C=C/Cc2ccccc2Br)CCCCC1)Cc1ccccc1.[Cl-]
InChIInChI=1S/C26H33BrN.ClH/c1-23(22-24-12-4-2-5-13-24)17-21-28(18-9-3-10-19-28)20-11-8-15-25-14-6-7-16-26(25)27;/h2,4-8,11-14,16-17H,3,9-10,15,18-22H2,1H3;1H/q+1;/p-1/b11-8+,23-17+;
InChIKeyGVGGVXVZGIZMBX-XQQRSLIFSA-M
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride?
The IUPAC name of 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride (CID 6445388) is 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride?
The canonical SMILES for 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride is C/C(=C\C[N+]1(C/C=C/Cc2ccccc2Br)CCCCC1)Cc1ccccc1.[Cl-].
What is the InChIKey of 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride?
The InChIKey is GVGGVXVZGIZMBX-XQQRSLIFSA-M. The full InChI is InChI=1S/C26H33BrN.ClH/c1-23(22-24-12-4-2-5-13-24)17-21-28(18-9-3-10-19-28)20-11-8-15-25-14-6-7-16-26(25)27;/h2,4-8,11-14,16-17H,3,9-10,15,18-22H2,1H3;1H/q+1;/p-1/b11-8+,23-17+;.
What are the key properties of 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride?
1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride has a molecular weight of 474.91 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(2-bromophenyl)but-2-enyl]-1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium chloride is sourced from PubChem (CID 6445388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).