2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone

C22H18NO+ — CID 4592778

IUPAC2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
SMILESCc1cc[n+](CC(=O)c2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C22H18NO/c1-16-12-13-23(21-9-5-4-8-20(16)21)15-22(24)19-11-10-17-6-2-3-7-18(17)14-19/h2-14H,15H2,1H3/q+1
InChIKeyGWXIAHCQMNABMT-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.47
Rot. Bonds3

About 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone

2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone (PubChem CID 4592778) has the molecular formula C22H18NO+ and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
PubChem CID4592778
Molecular FormulaC22H18NO+
Molecular Weight312.39 g/mol
Exact Mass312.14
IUPAC Name2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
SMILESCc1cc[n+](CC(=O)c2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C22H18NO/c1-16-12-13-23(21-9-5-4-8-20(16)21)15-22(24)19-11-10-17-6-2-3-7-18(17)14-19/h2-14H,15H2,1H3/q+1
InChIKeyGWXIAHCQMNABMT-UHFFFAOYSA-N
XLogP4.47
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172
2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
CID 118032991
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone?
The IUPAC name of 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone (CID 4592778) is 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone is Cc1cc[n+](CC(=O)c2ccc3ccccc3c2)c2ccccc12.
What is the InChIKey of 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone?
The InChIKey is GWXIAHCQMNABMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO/c1-16-12-13-23(21-9-5-4-8-20(16)21)15-22(24)19-11-10-17-6-2-3-7-18(17)14-19/h2-14H,15H2,1H3/q+1.
What are the key properties of 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone?
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone has a molecular weight of 312.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone is sourced from PubChem (CID 4592778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).