1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)

C102H114N5+5 — CID 159416802

IUPAC1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
SMILESCc1cc(C)c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3ccccc3[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc3ccccc3[n+]2C)c(C)c1
InChIInChI=1S/C23H28N.2C21H24N.C19H20N.C18H18N/c1-15(2)12-19-8-7-9-22-20(19)10-11-23(24(22)6)21-14-16(3)13-17(4)18(21)5;2*1-13-10-15(3)17(5)18(11-13)20-12-16(4)21-14(2)8-7-9-19(21)22(20)6;1-13-11-14(2)15(3)17(12-13)19-10-9-16-7-5-6-8-18(16)20(19)4;1-13-8-10-16(14(2)12-13)18-11-9-15-6-4-5-7-17(15)19(18)3/h7-11,13-15H,12H2,1-6H3;2*7-12H,1-6H3;5-12H,1-4H3;4-12H,1-3H3/q5*+1/i;;;;1D3
InChIKeyCPTDMNYGUHNKHY-SKUNORNJSA-N
MW1413.09 g/mol
LogP23.41
Rot. Bonds8

About 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)

1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium) (PubChem CID 159416802) has the molecular formula C102H114N5+5 and a molecular weight of 1413.09 g/mol. Its IUPAC name is 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium).

Molecular Properties

Compound Name1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
PubChem CID159416802
Molecular FormulaC102H114N5+5
Molecular Weight1413.09 g/mol
Exact Mass1411.92
IUPAC Name1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)
SMILESCc1cc(C)c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3ccccc3[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc3ccccc3[n+]2C)c(C)c1
InChIInChI=1S/C23H28N.2C21H24N.C19H20N.C18H18N/c1-15(2)12-19-8-7-9-22-20(19)10-11-23(24(22)6)21-14-16(3)13-17(4)18(21)5;2*1-13-10-15(3)17(5)18(11-13)20-12-16(4)21-14(2)8-7-9-19(21)22(20)6;1-13-11-14(2)15(3)17(12-13)19-10-9-16-7-5-6-8-18(16)20(19)4;1-13-8-10-16(14(2)12-13)18-11-9-15-6-4-5-7-17(15)19(18)3/h7-11,13-15H,12H2,1-6H3;2*7-12H,1-6H3;5-12H,1-4H3;4-12H,1-3H3/q5*+1/i;;;;1D3
InChIKeyCPTDMNYGUHNKHY-SKUNORNJSA-N
XLogP23.41
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.09
LogP ≤ 523.41
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'}

Analyze 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium) with MolForge

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Related Compounds

2-(2,4-dimethylphenyl)-1-methylquinolin-1-ium;3-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;2-methyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 160532784
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
2-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-1-methyl-7-(2-methylpropyl)quinolin-1-ium
CID 159255688
4-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-4-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 158470585
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055457
1,4-dimethyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinazolin-1-ium
CID 169055601
2-(2,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-1-methylquinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)quinolin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2-methylphenyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)quinolin-1-ium
CID 161057723
5-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;7-cyclopentyl-2-(2,5-dimethylphenyl)-1-methylquinolin-1-ium;5-cyclopentyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5,7-bis(2-methylpropyl)quinolin-1-ium;6-fluoro-1-methyl-5,7-bis(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 159924826
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 161299419
1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium
CID 170404969

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)?
The IUPAC name of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium) (CID 159416802) is 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium).
What is the SMILES notation for 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)?
The canonical SMILES for 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium) is Cc1cc(C)c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc(C)c3c(C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1.Cc1cc(C)c(C)c(-c2ccc3ccccc3[n+]2C)c1.[2H]C([2H])([2H])c1ccc(-c2ccc3ccccc3[n+]2C)c(C)c1.
What is the InChIKey of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)?
The InChIKey is CPTDMNYGUHNKHY-SKUNORNJSA-N. The full InChI is InChI=1S/C23H28N.2C21H24N.C19H20N.C18H18N/c1-15(2)12-19-8-7-9-22-20(19)10-11-23(24(22)6)21-14-16(3)13-17(4)18(21)5;2*1-13-10-15(3)17(5)18(11-13)20-12-16(4)21-14(2)8-7-9-19(21)22(20)6;1-13-11-14(2)15(3)17(12-13)19-10-9-16-7-5-6-8-18(16)20(19)4;1-13-8-10-16(14(2)12-13)18-11-9-15-6-4-5-7-17(15)19(18)3/h7-11,13-15H,12H2,1-6H3;2*7-12H,1-6H3;5-12H,1-4H3;4-12H,1-3H3/q5*+1/i;;;;1D3.
What are the key properties of 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium)?
1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium) has a molecular weight of 1413.09 g/mol, XLogP of 23.41, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methylpropyl)-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;bis(1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium) is sourced from PubChem (CID 159416802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).