1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium

C25H32N+ — CID 170404969

IUPAC1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium
SMILESCc1ccccc1-c1cc(CC(C)C)c2ccc(CC(C)C)cc2[n+]1C
InChIInChI=1S/C25H32N/c1-17(2)13-20-11-12-23-21(14-18(3)4)16-25(26(6)24(23)15-20)22-10-8-7-9-19(22)5/h7-12,15-18H,13-14H2,1-6H3/q+1
InChIKeyMMERPMBZYYHOFS-UHFFFAOYSA-N
MW346.54 g/mol
LogP6.04
Rot. Bonds5

About 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium

1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium (PubChem CID 170404969) has the molecular formula C25H32N+ and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium
PubChem CID170404969
Molecular FormulaC25H32N+
Molecular Weight346.54 g/mol
Exact Mass346.25
IUPAC Name1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium
SMILESCc1ccccc1-c1cc(CC(C)C)c2ccc(CC(C)C)cc2[n+]1C
InChIInChI=1S/C25H32N/c1-17(2)13-20-11-12-23-21(14-18(3)4)16-25(26(6)24(23)15-20)22-10-8-7-9-19(22)5/h7-12,15-18H,13-14H2,1-6H3/q+1
InChIKeyMMERPMBZYYHOFS-UHFFFAOYSA-N
XLogP6.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium (CID 170404969) is 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium is Cc1ccccc1-c1cc(CC(C)C)c2ccc(CC(C)C)cc2[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium?
The InChIKey is MMERPMBZYYHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N/c1-17(2)13-20-11-12-23-21(14-18(3)4)16-25(26(6)24(23)15-20)22-10-8-7-9-19(22)5/h7-12,15-18H,13-14H2,1-6H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium?
1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium has a molecular weight of 346.54 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-4,7-bis(2-methylpropyl)quinolin-1-ium is sourced from PubChem (CID 170404969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).