1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium

C25H20N+ — CID 59372149

IUPAC1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
SMILESCc1cc2cc3ccccc3cc2cc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C25H20N/c1-17-13-21-14-19-8-3-4-9-20(19)15-22(21)16-23(17)25-12-11-18-7-5-6-10-24(18)26(25)2/h3-16H,1-2H3/q+1
InChIKeyJKHZGPTVMCJBBY-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.95
Rot. Bonds1

About 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium

1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium (PubChem CID 59372149) has the molecular formula C25H20N+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
PubChem CID59372149
Molecular FormulaC25H20N+
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
SMILESCc1cc2cc3ccccc3cc2cc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C25H20N/c1-17-13-21-14-19-8-3-4-9-20(19)15-22(21)16-23(17)25-12-11-18-7-5-6-10-24(18)26(25)2/h3-16H,1-2H3/q+1
InChIKeyJKHZGPTVMCJBBY-UHFFFAOYSA-N
XLogP5.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-methyl-6-(1-methylquinolin-1-ium-2-yl)quinoline
CID 59372147
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
CID 145473308
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
CID 176787698
1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
CID 123409850
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
2-anthracen-9-yl-1-methylquinolin-1-ium bromide
CID 141313919
1-methyl-2-(2-methylphenanthren-3-yl)-6-propan-2-ylquinolin-1-ium
CID 170405693
5,7-dicyclopentyl-1-methyl-2-(3-methylnaphthalen-2-yl)quinolin-1-ium
CID 170405612
1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 157460645
1,2,3-trimethylquinolin-1-ium chloride
CID 134987005
7-methyl-3-(1-methylquinolin-1-ium-2-yl)quinoline
CID 58695134
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium?
The IUPAC name of 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium (CID 59372149) is 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium is Cc1cc2cc3ccccc3cc2cc1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium?
The InChIKey is JKHZGPTVMCJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N/c1-17-13-21-14-19-8-3-4-9-20(19)15-22(21)16-23(17)25-12-11-18-7-5-6-10-24(18)26(25)2/h3-16H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium?
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium has a molecular weight of 334.44 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium is sourced from PubChem (CID 59372149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).