2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium

C22H21N2+ — CID 157436828

IUPAC2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium
SMILESCc1ccccc1-c1ccc2c(cc(C)n2-c2ccccc2)[n+]1C
InChIInChI=1S/C22H21N2/c1-16-9-7-8-12-19(16)20-13-14-21-22(23(20)3)15-17(2)24(21)18-10-5-4-6-11-18/h4-15H,1-3H3/q+1
InChIKeyLUNROSNREXNDDL-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.74
Rot. Bonds2

About 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium

2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium (PubChem CID 157436828) has the molecular formula C22H21N2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium.

Molecular Properties

Compound Name2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium
PubChem CID157436828
Molecular FormulaC22H21N2+
Molecular Weight313.42 g/mol
Exact Mass313.17
IUPAC Name2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium
SMILESCc1ccccc1-c1ccc2c(cc(C)n2-c2ccccc2)[n+]1C
InChIInChI=1S/C22H21N2/c1-16-9-7-8-12-19(16)20-13-14-21-22(23(20)3)15-17(2)24(21)18-10-5-4-6-11-18/h4-15H,1-3H3/q+1
InChIKeyLUNROSNREXNDDL-UHFFFAOYSA-N
XLogP4.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylphenyl)-1,5-diphenylbenzimidazol-3-ium
CID 161260504
2-ethyl-4-methyl-5-(2-methylphenyl)-1-phenylimidazo[4,5-b]pyridin-4-ium
CID 123545957
5-chloro-2,3-dimethyl-1-phenylbenzimidazol-3-ium
CID 785008
6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404904
4-(1,4-dimethylquinolin-1-ium-2-yl)-3-methyl-9-phenylcarbazole
CID 123557838
ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 159427099
4-fluoro-1,6-dimethyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466967
2-ethyl-4-methyl-1-phenyl-5-(2,3,5-trimethylphenyl)imidazo[4,5-b]pyridin-4-ium
CID 123964465
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
3-methyl-2-(2-methylphenyl)-1-phenylimidazo[4,5-b]pyrazin-3-ium
CID 162494344
3-methyl-4-(2-methylphenyl)-3-azoniapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 140861435
1-methyl-2-(2-methylphenyl)-3-(4-phenylphenyl)-5-propan-2-ylbenzimidazol-1-ium
CID 158027465

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium?
The IUPAC name of 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium (CID 157436828) is 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium.
What is the SMILES notation for 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium?
The canonical SMILES for 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium is Cc1ccccc1-c1ccc2c(cc(C)n2-c2ccccc2)[n+]1C.
What is the InChIKey of 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium?
The InChIKey is LUNROSNREXNDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2/c1-16-9-7-8-12-19(16)20-13-14-21-22(23(20)3)15-17(2)24(21)18-10-5-4-6-11-18/h4-15H,1-3H3/q+1.
What are the key properties of 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium?
2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium has a molecular weight of 313.42 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(2-methylphenyl)-1-phenylpyrrolo[3,2-b]pyridin-4-ium is sourced from PubChem (CID 157436828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).