1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide

C17H14BrNO2 — CID 69331969

IUPAC1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide
SMILESCc1c(-[n+]2cccc(C(=O)O)c2)ccc2ccccc12.[Br-]
InChIInChI=1S/C17H13NO2.BrH/c1-12-15-7-3-2-5-13(15)8-9-16(12)18-10-4-6-14(11-18)17(19)20;/h2-11H,1H3;1H
InChIKeyZAQFSLUVHXXYLT-UHFFFAOYSA-N
MW344.21 g/mol
LogP0.13
Rot. Bonds2

About 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide

1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide (PubChem CID 69331969) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide.

Molecular Properties

Compound Name1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide
PubChem CID69331969
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide
SMILESCc1c(-[n+]2cccc(C(=O)O)c2)ccc2ccccc12.[Br-]
InChIInChI=1S/C17H13NO2.BrH/c1-12-15-7-3-2-5-13(15)8-9-16(12)18-10-4-6-14(11-18)17(19)20;/h2-11H,1H3;1H
InChIKeyZAQFSLUVHXXYLT-UHFFFAOYSA-N
XLogP0.13
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.13
H-Bond Donors ≤ 51
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-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide?
The IUPAC name of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide (CID 69331969) is 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide.
What is the SMILES notation for 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide?
The canonical SMILES for 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide is Cc1c(-[n+]2cccc(C(=O)O)c2)ccc2ccccc12.[Br-].
What is the InChIKey of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide?
The InChIKey is ZAQFSLUVHXXYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2.BrH/c1-12-15-7-3-2-5-13(15)8-9-16(12)18-10-4-6-14(11-18)17(19)20;/h2-11H,1H3;1H.
What are the key properties of 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide?
1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide has a molecular weight of 344.21 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylnaphthalen-2-yl)pyridin-1-ium-3-carboxylic acid bromide is sourced from PubChem (CID 69331969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).