1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide

C19H16Br2ClNO — CID 11282799

IUPAC1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide
SMILESClc1ccc(COc2ccc(Br)cc2C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H16BrClNO.BrH/c20-17-6-9-19(23-14-15-4-7-18(21)8-5-15)16(12-17)13-22-10-2-1-3-11-22;/h1-12H,13-14H2;1H/q+1;/p-1
InChIKeyOMJVGERVBIVRHG-UHFFFAOYSA-M
MW469.60 g/mol
LogP2.02
Rot. Bonds5

About 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide

1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide (PubChem CID 11282799) has the molecular formula C19H16Br2ClNO and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide
PubChem CID11282799
Molecular FormulaC19H16Br2ClNO
Molecular Weight469.60 g/mol
Exact Mass466.93
IUPAC Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide
SMILESClc1ccc(COc2ccc(Br)cc2C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H16BrClNO.BrH/c20-17-6-9-19(23-14-15-4-7-18(21)8-5-15)16(12-17)13-22-10-2-1-3-11-22;/h1-12H,13-14H2;1H/q+1;/p-1
InChIKeyOMJVGERVBIVRHG-UHFFFAOYSA-M
XLogP2.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide?
The IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide (CID 11282799) is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide.
What is the SMILES notation for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide?
The canonical SMILES for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide is Clc1ccc(COc2ccc(Br)cc2C[n+]2ccccc2)cc1.[Br-].
What is the InChIKey of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide?
The InChIKey is OMJVGERVBIVRHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16BrClNO.BrH/c20-17-6-9-19(23-14-15-4-7-18(21)8-5-15)16(12-17)13-22-10-2-1-3-11-22;/h1-12H,13-14H2;1H/q+1;/p-1.
What are the key properties of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide?
1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide has a molecular weight of 469.60 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium bromide is sourced from PubChem (CID 11282799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).