1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane

C23H30N+ — CID 145473308

IUPAC1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
SMILESCCC.CCCc1ccc(C)c(-c2ccc3ccccc3[n+]2C)c1
InChIInChI=1S/C20H22N.C3H8/c1-4-7-16-11-10-15(2)18(14-16)20-13-12-17-8-5-6-9-19(17)21(20)3;1-3-2/h5-6,8-14H,4,7H2,1-3H3;3H2,1-2H3/q+1;
InChIKeyMPWICKKHVXXJQZ-UHFFFAOYSA-N
MW320.50 g/mol
LogP6.01
Rot. Bonds3

About 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane

1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane (PubChem CID 145473308) has the molecular formula C23H30N+ and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane.

Molecular Properties

Compound Name1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
PubChem CID145473308
Molecular FormulaC23H30N+
Molecular Weight320.50 g/mol
Exact Mass320.24
IUPAC Name1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane
SMILESCCC.CCCc1ccc(C)c(-c2ccc3ccccc3[n+]2C)c1
InChIInChI=1S/C20H22N.C3H8/c1-4-7-16-11-10-15(2)18(14-16)20-13-12-17-8-5-6-9-19(17)21(20)3;1-3-2/h5-6,8-14H,4,7H2,1-3H3;3H2,1-2H3/q+1;
InChIKeyMPWICKKHVXXJQZ-UHFFFAOYSA-N
XLogP6.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane?
The IUPAC name of 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane (CID 145473308) is 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane.
What is the SMILES notation for 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane?
The canonical SMILES for 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane is CCC.CCCc1ccc(C)c(-c2ccc3ccccc3[n+]2C)c1.
What is the InChIKey of 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane?
The InChIKey is MPWICKKHVXXJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N.C3H8/c1-4-7-16-11-10-15(2)18(14-16)20-13-12-17-8-5-6-9-19(17)21(20)3;1-3-2/h5-6,8-14H,4,7H2,1-3H3;3H2,1-2H3/q+1;.
What are the key properties of 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane?
1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane has a molecular weight of 320.50 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methyl-5-propylphenyl)quinolin-1-ium;propane is sourced from PubChem (CID 145473308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).