1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride

C13H14ClNO — CID 15047337

IUPAC1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
SMILESCOc1cccc(C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C13H14NO.ClH/c1-15-13-7-5-6-12(10-13)11-14-8-3-2-4-9-14;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeySUSMIQOPCMILMA-UHFFFAOYSA-M
MW235.71 g/mol
LogP-0.96
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride

1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride (PubChem CID 15047337) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
PubChem CID15047337
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
SMILESCOc1cccc(C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C13H14NO.ClH/c1-15-13-7-5-6-12(10-13)11-14-8-3-2-4-9-14;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeySUSMIQOPCMILMA-UHFFFAOYSA-M
XLogP-0.96
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 5-0.96
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-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-[(3-methoxyphenyl)methyl]pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736514
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
1-benzylpyridin-1-ium;ethane
CID 90840399
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-methoxy-3-propylbenzene
CID 14270128
1-benzylpyridin-1-ium;copper
CID 175162288
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride (CID 15047337) is 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride is COc1cccc(C[n+]2ccccc2)c1.[Cl-].
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride?
The InChIKey is SUSMIQOPCMILMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.ClH/c1-15-13-7-5-6-12(10-13)11-14-8-3-2-4-9-14;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride?
1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride has a molecular weight of 235.71 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride is sourced from PubChem (CID 15047337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).