4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide

C13H13BrClNO — CID 20519245

IUPAC4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
SMILESCOc1ccc(C[n+]2ccc(Cl)cc2)cc1.[Br-]
InChIInChI=1S/C13H13ClNO.BrH/c1-16-13-4-2-11(3-5-13)10-15-8-6-12(14)7-9-15;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyQBPSWHKHUBYUQI-UHFFFAOYSA-M
MW314.61 g/mol
LogP-0.31
Rot. Bonds3

About 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide

4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide (PubChem CID 20519245) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
PubChem CID20519245
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
SMILESCOc1ccc(C[n+]2ccc(Cl)cc2)cc1.[Br-]
InChIInChI=1S/C13H13ClNO.BrH/c1-16-13-4-2-11(3-5-13)10-15-8-6-12(14)7-9-15;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyQBPSWHKHUBYUQI-UHFFFAOYSA-M
XLogP-0.31
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 5-0.31
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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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
N-[1-[(4-chlorophenyl)methyl]pyridin-1-ium-4-yl]-6-methoxynaphthalene-2-carboxamide
CID 162660567
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244
2-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 15766527
1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
CID 101396789
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(4-chlorophenyl)methyl-[(2R)-1-(4-methoxyphenyl)propan-2-yl]azanium
CID 2245111
N-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylaniline
CID 154621165

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide (CID 20519245) is 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide is COc1ccc(C[n+]2ccc(Cl)cc2)cc1.[Br-].
What is the InChIKey of 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
The InChIKey is QBPSWHKHUBYUQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClNO.BrH/c1-16-13-4-2-11(3-5-13)10-15-8-6-12(14)7-9-15;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide has a molecular weight of 314.61 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 20519245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).