2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium

C22H21N2+ — CID 170523847

IUPAC2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium
SMILESCc1c(N2C=CC=CC2)cccc1-[n+]1c(C)ccc2ccccc21
InChIInChI=1S/C22H21N2/c1-17-13-14-19-9-4-5-10-22(19)24(17)21-12-8-11-20(18(21)2)23-15-6-3-7-16-23/h3-15H,16H2,1-2H3/q+1
InChIKeyMASSHUIYDLGCCA-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.62
Rot. Bonds2

About 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium

2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium (PubChem CID 170523847) has the molecular formula C22H21N2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium
PubChem CID170523847
Molecular FormulaC22H21N2+
Molecular Weight313.42 g/mol
Exact Mass313.17
IUPAC Name2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium
SMILESCc1c(N2C=CC=CC2)cccc1-[n+]1c(C)ccc2ccccc21
InChIInChI=1S/C22H21N2/c1-17-13-14-19-9-4-5-10-22(19)24(17)21-12-8-11-20(18(21)2)23-15-6-3-7-16-23/h3-15H,16H2,1-2H3/q+1
InChIKeyMASSHUIYDLGCCA-UHFFFAOYSA-N
XLogP4.62
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium?
The IUPAC name of 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium (CID 170523847) is 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium is Cc1c(N2C=CC=CC2)cccc1-[n+]1c(C)ccc2ccccc21.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium?
The InChIKey is MASSHUIYDLGCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2/c1-17-13-14-19-9-4-5-10-22(19)24(17)21-12-8-11-20(18(21)2)23-15-6-3-7-16-23/h3-15H,16H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium?
2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium has a molecular weight of 313.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-(2H-pyridin-1-yl)phenyl]quinolin-1-ium is sourced from PubChem (CID 170523847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).