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

C19H16BrClNO+ — CID 11282800

IUPAC1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium
SMILESClc1ccc(COc2ccc(Br)cc2C[n+]2ccccc2)cc1
InChIInChI=1S/C19H16BrClNO/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/q+1
InChIKeyBVSOGNFNGFTLLG-UHFFFAOYSA-N
MW389.70 g/mol
LogP5.02
Rot. Bonds5

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

1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium (PubChem CID 11282800) has the molecular formula C19H16BrClNO+ and a molecular weight of 389.70 g/mol. Its IUPAC name is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium
PubChem CID11282800
Molecular FormulaC19H16BrClNO+
Molecular Weight389.70 g/mol
Exact Mass388.01
IUPAC Name1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium
SMILESClc1ccc(COc2ccc(Br)cc2C[n+]2ccccc2)cc1
InChIInChI=1S/C19H16BrClNO/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/q+1
InChIKeyBVSOGNFNGFTLLG-UHFFFAOYSA-N
XLogP5.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.70
LogP ≤ 55.02
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?
The IUPAC name of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium (CID 11282800) is 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium is Clc1ccc(COc2ccc(Br)cc2C[n+]2ccccc2)cc1.
What is the InChIKey of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium?
The InChIKey is BVSOGNFNGFTLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClNO/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/q+1.
What are the key properties of 1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium?
1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]pyridin-1-ium has a molecular weight of 389.70 g/mol, XLogP of 5.02, 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 is sourced from PubChem (CID 11282800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).