1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium

C21H24NO+ — CID 123409850

IUPAC1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
SMILESCc1ccc(OCC(C)C)cc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C21H24NO/c1-15(2)14-23-18-11-9-16(3)19(13-18)21-12-10-17-7-5-6-8-20(17)22(21)4/h5-13,15H,14H2,1-4H3/q+1
InChIKeyMBODIJVICGLJLA-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.67
Rot. Bonds4

About 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium

1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium (PubChem CID 123409850) has the molecular formula C21H24NO+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
PubChem CID123409850
Molecular FormulaC21H24NO+
Molecular Weight306.43 g/mol
Exact Mass306.19
IUPAC Name1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium
SMILESCc1ccc(OCC(C)C)cc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C21H24NO/c1-15(2)14-23-18-11-9-16(3)19(13-18)21-12-10-17-7-5-6-8-20(17)22(21)4/h5-13,15H,14H2,1-4H3/q+1
InChIKeyMBODIJVICGLJLA-UHFFFAOYSA-N
XLogP4.67
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.67
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-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
CID 145473308
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
3-(2-methylpropoxy)-1-propan-2-ylquinolin-1-ium
CID 155615473
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228
2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
CID 140920841
2-anthracen-9-yl-1-methylquinolin-1-ium
CID 141313920
2-(2-methoxypropoxy)naphthalene
CID 155439775
6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404904
1,3-dimethyl-6-(2-methylphenyl)-2-(2-methylpropyl)pyridin-1-ium
CID 164777978
N,2-dimethyl-3-naphthalen-2-yloxypropan-1-amine
CID 62459950

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium (CID 123409850) is 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium is Cc1ccc(OCC(C)C)cc1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium?
The InChIKey is MBODIJVICGLJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO/c1-15(2)14-23-18-11-9-16(3)19(13-18)21-12-10-17-7-5-6-8-20(17)22(21)4/h5-13,15H,14H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium?
1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium has a molecular weight of 306.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-5-(2-methylpropoxy)phenyl]quinolin-1-ium is sourced from PubChem (CID 123409850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).