2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium

C21H22N4+2 — CID 158685186

IUPAC2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium
SMILESCc1cc(-n2cc3ccccc3[n+]2C)c(C)c(-[n+]2cccnc2C)c1
InChIInChI=1S/C21H22N4/c1-15-12-20(24-11-7-10-22-17(24)3)16(2)21(13-15)25-14-18-8-5-6-9-19(18)23(25)4/h5-14H,1-4H3/q+2
InChIKeyONRQLLHXDXBOKN-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.05
Rot. Bonds2

About 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium

2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium (PubChem CID 158685186) has the molecular formula C21H22N4+2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium
PubChem CID158685186
Molecular FormulaC21H22N4+2
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium
SMILESCc1cc(-n2cc3ccccc3[n+]2C)c(C)c(-[n+]2cccnc2C)c1
InChIInChI=1S/C21H22N4/c1-15-12-20(24-11-7-10-22-17(24)3)16(2)21(13-15)25-14-18-8-5-6-9-19(18)23(25)4/h5-14H,1-4H3/q+2
InChIKeyONRQLLHXDXBOKN-UHFFFAOYSA-N
XLogP3.05
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile
CID 153253492
2-[2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]indazole
CID 170396669
4-methyl-3-(2-methylpyrimidin-1-ium-1-yl)-5-(2-methylquinolin-1-ium-1-yl)benzonitrile
CID 170393860
1-methyl-2-phenylindazol-1-ium
CID 71682266
3-[5-tert-butyl-2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-2-methylindazole;3-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-2-methylindazole;3-[5-isocyano-2-methyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-2-methylindazole;2-methyl-3-[3-methyl-4-(2-methylpyridin-1-ium-1-yl)naphthalen-2-yl]indazole;2-methyl-3-[2,4,6-trimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]indazole
CID 157351946
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880
(2R)-1-[2,5-dimethyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]-2-methyl-3-propan-2-yl-2H-benzimidazole
CID 157103761
1-(1-methylnaphthalen-2-yl)quinolin-1-ium
CID 18615815
2-methyl-3-(2-methylpyrazol-2-ium-1-yl)pyridine
CID 123148844
1-[5-tert-butyl-2-methyl-3-(2-methylpyridin-1-ium-1-yl)phenyl]indazole
CID 170396514
2-[2,5-dimethyl-3-(3-methylisoquinolin-2-ium-2-yl)phenyl]-1,3-dimethylquinolin-1-ium
CID 159382253
naphthalene;bis(1,3,5-trimethylbenzene)
CID 158615214

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium?
The IUPAC name of 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium (CID 158685186) is 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium.
What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium?
The canonical SMILES for 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium is Cc1cc(-n2cc3ccccc3[n+]2C)c(C)c(-[n+]2cccnc2C)c1.
What is the InChIKey of 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium?
The InChIKey is ONRQLLHXDXBOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-15-12-20(24-11-7-10-22-17(24)3)16(2)21(13-15)25-14-18-8-5-6-9-19(18)23(25)4/h5-14H,1-4H3/q+2.
What are the key properties of 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium?
2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium has a molecular weight of 330.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(2-methylpyrimidin-1-ium-1-yl)phenyl]-1-methylindazol-1-ium is sourced from PubChem (CID 158685186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).