6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium

C26H24N2+2 — CID 91805887

IUPAC6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccccc1-c1cccc[n+]1C(C)C1c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C26H24N2/c1-19-11-3-4-12-21(19)24-15-7-9-17-27(24)20(2)26-23-14-6-5-13-22(23)25-16-8-10-18-28(25)26/h3-18,20,26H,1-2H3/q+2
InChIKeyXGSSLFDDXDRWFV-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.07
Rot. Bonds3

About 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium

6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 91805887) has the molecular formula C26H24N2+2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID91805887
Molecular FormulaC26H24N2+2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccccc1-c1cccc[n+]1C(C)C1c2ccccc2-c2cccc[n+]21
InChIInChI=1S/C26H24N2/c1-19-11-3-4-12-21(19)24-15-7-9-17-27(24)20(2)26-23-14-6-5-13-22(23)25-16-8-10-18-28(25)26/h3-18,20,26H,1-2H3/q+2
InChIKeyXGSSLFDDXDRWFV-UHFFFAOYSA-N
XLogP5.07
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.07
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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Related Compounds

ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
CID 177317757
(1S)-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 58321386
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
1-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]butyl]-2-[(Z)-4-prop-1-en-2-yloxyhex-3-en-3-yl]pyridin-1-ium
CID 174267464
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
(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium
CID 170202857
(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 174117846
3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 59725414
6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 174333547
4-methyl-6-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 91801370
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium (CID 91805887) is 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium is Cc1ccccc1-c1cccc[n+]1C(C)C1c2ccccc2-c2cccc[n+]21.
What is the InChIKey of 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is XGSSLFDDXDRWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2/c1-19-11-3-4-12-21(19)24-15-7-9-17-27(24)20(2)26-23-14-6-5-13-22(23)25-16-8-10-18-28(25)26/h3-18,20,26H,1-2H3/q+2.
What are the key properties of 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium?
6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 364.49 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(2-methylphenyl)pyridin-1-ium-1-yl]ethyl]-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 91805887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).