2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium

C29H28N2+2 — CID 159382253

IUPAC2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium
SMILESCc1cc(-c2c(C)cc3ccccc3[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C29H28N2/c1-19-14-26(29-20(2)16-24-11-8-9-13-27(24)30(29)5)22(4)28(15-19)31-18-25-12-7-6-10-23(25)17-21(31)3/h6-18H,1-5H3/q+2
InChIKeyLQVBEMXDAMYBHA-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.99
Rot. Bonds2

About 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium

2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium (PubChem CID 159382253) has the molecular formula C29H28N2+2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium
PubChem CID159382253
Molecular FormulaC29H28N2+2
Molecular Weight404.56 g/mol
Exact Mass404.22
IUPAC Name2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium
SMILESCc1cc(-c2c(C)cc3ccccc3[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1
InChIInChI=1S/C29H28N2/c1-19-14-26(29-20(2)16-24-11-8-9-13-27(24)30(29)5)22(4)28(15-19)31-18-25-12-7-6-10-23(25)17-21(31)3/h6-18H,1-5H3/q+2
InChIKeyLQVBEMXDAMYBHA-UHFFFAOYSA-N
XLogP5.99
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[2,5-dimethyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-3-methylisoquinolin-2-ium
CID 161012906
2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium
CID 161259708
1,2,3-trimethylquinolin-1-ium chloride
CID 134987005
2-[5-tert-butyl-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[2,5-dimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;2-[5-isocyano-2-methyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]-3-methylisoquinolin-2-ium;3-methyl-2-[2,4,6-trimethyl-3-(2-methyl-1-propan-2-ylindazol-2-ium-3-yl)phenyl]isoquinolin-2-ium
CID 161259707
2,10-dimethylacridin-10-ium
CID 25896
1-methyl-2-(3-methylanthracen-2-yl)quinolin-1-ium
CID 59372149
2,3-dimethylisoquinolin-2-ium chloride
CID 44890141
5-methyl-6-(2,3,5-trimethylphenyl)spiro[9,10-dihydro-7H-phenanthridin-5-ium-8,1'-cyclohexane]
CID 153452485
2-methyl-3-methylsulfonylnaphthalene
CID 20773148
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
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium?
The IUPAC name of 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium (CID 159382253) is 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium.
What is the SMILES notation for 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium?
The canonical SMILES for 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium is Cc1cc(-c2c(C)cc3ccccc3[n+]2C)c(C)c(-[n+]2cc3ccccc3cc2C)c1.
What is the InChIKey of 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium?
The InChIKey is LQVBEMXDAMYBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2/c1-19-14-26(29-20(2)16-24-11-8-9-13-27(24)30(29)5)22(4)28(15-19)31-18-25-12-7-6-10-23(25)17-21(31)3/h6-18H,1-5H3/q+2.
What are the key properties of 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium?
2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium has a molecular weight of 404.56 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium is sourced from PubChem (CID 159382253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).