methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate

C18H17N2O2+ — CID 58894419

IUPACmethyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate
SMILESCOC(=O)c1ncc[n+](C)c1-c1cc2ccccc2cc1C
InChIInChI=1S/C18H17N2O2/c1-12-10-13-6-4-5-7-14(13)11-15(12)17-16(18(21)22-3)19-8-9-20(17)2/h4-11H,1-3H3/q+1
InChIKeyBMFXUILJMROYDV-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.82
Rot. Bonds2

About methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate

methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate (PubChem CID 58894419) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate
PubChem CID58894419
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Namemethyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate
SMILESCOC(=O)c1ncc[n+](C)c1-c1cc2ccccc2cc1C
InChIInChI=1S/C18H17N2O2/c1-12-10-13-6-4-5-7-14(13)11-15(12)17-16(18(21)22-3)19-8-9-20(17)2/h4-11H,1-3H3/q+1
InChIKeyBMFXUILJMROYDV-UHFFFAOYSA-N
XLogP2.82
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methoxy-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
CID 58894578
methyl 3-(4-fluoro-2-methylphenyl)-4-methylpyrazin-4-ium-2-carboxylate
CID 58894514
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
methyl 2-methylbenzo[g]quinoxaline-3-carboxylate
CID 15545499
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 3-fluoro-4-methylpyridine-2-carboxylate
CID 130618402
ethane;methyl naphthalene-2-carboxylate
CID 143895262
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 7-methylisoquinoline-1-carboxylate
CID 82572057
methyl 5-(2-formylphenyl)-3-methylpyridine-2-carboxylate
CID 170838684
methyl 7-fluoroisoquinoline-1-carboxylate
CID 82572059
2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid
CID 19700910

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate (CID 58894419) is methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate is COC(=O)c1ncc[n+](C)c1-c1cc2ccccc2cc1C.
What is the InChIKey of methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate?
The InChIKey is BMFXUILJMROYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O2/c1-12-10-13-6-4-5-7-14(13)11-15(12)17-16(18(21)22-3)19-8-9-20(17)2/h4-11H,1-3H3/q+1.
What are the key properties of methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate?
methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(3-methylnaphthalen-2-yl)pyrazin-4-ium-2-carboxylate is sourced from PubChem (CID 58894419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).