1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium

C19H19N2O+ — CID 58113536

IUPAC1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
SMILESCOc1cc(C)c(-n2cc[n+]3c2-c2ccccc2C3)c(C)c1
InChIInChI=1S/C19H19N2O/c1-13-10-16(22-3)11-14(2)18(13)21-9-8-20-12-15-6-4-5-7-17(15)19(20)21/h4-11H,12H2,1-3H3/q+1
InChIKeyNXQSWONBHYJGGD-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.42
Rot. Bonds2

About 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium

1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium (PubChem CID 58113536) has the molecular formula C19H19N2O+ and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium.

Molecular Properties

Compound Name1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
PubChem CID58113536
Molecular FormulaC19H19N2O+
Molecular Weight291.37 g/mol
Exact Mass291.15
IUPAC Name1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
SMILESCOc1cc(C)c(-n2cc[n+]3c2-c2ccccc2C3)c(C)c1
InChIInChI=1S/C19H19N2O/c1-13-10-16(22-3)11-14(2)18(13)21-9-8-20-12-15-6-4-5-7-17(15)19(20)21/h4-11H,12H2,1-3H3/q+1
InChIKeyNXQSWONBHYJGGD-UHFFFAOYSA-N
XLogP3.42
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.42
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

1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
CID 158108447
9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole
CID 58113484
1-[2,6-bis(2-methylpropyl)-3,5-diphenylphenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[2,6-bis(2-methylpropyl)-3-phenylphenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[3,5-diphenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1-[3-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium
CID 157192206
5-methoxy-2-(2-methoxyphenyl)-1,3-dimethylbenzene
CID 173290629
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
1,3-dimethoxy-5-(2-methylphenyl)benzene
CID 86038743
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832
2-(3,5-dimethoxyphenyl)-3-methyl-1H-indene
CID 134983349
8-methoxy-6-methyl-5,10-dihydroindeno[1,2-b]indole
CID 22408513
1-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-6,11-dihydrobenzo[b]quinolizin-5-ium
CID 19047437
2H-Imidazol-2-ylidene, 1,3-dihydro-1,3-bis(4-methoxy-2,6-dimethylphenyl)-4,5-dimethyl-
CID 162419357
5-methoxy-1,2-dimethyl-3-phenylbenzene
CID 67554747

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
The IUPAC name of 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium (CID 58113536) is 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium.
What is the SMILES notation for 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
The canonical SMILES for 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium is COc1cc(C)c(-n2cc[n+]3c2-c2ccccc2C3)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
The InChIKey is NXQSWONBHYJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O/c1-13-10-16(22-3)11-14(2)18(13)21-9-8-20-12-15-6-4-5-7-17(15)19(20)21/h4-11H,12H2,1-3H3/q+1.
What are the key properties of 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium has a molecular weight of 291.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,6-dimethylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium is sourced from PubChem (CID 58113536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).