6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium

C20H18N+ — CID 58435194

IUPAC6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3C)cc1
InChIInChI=1S/C20H18N/c1-14-6-8-16(9-7-14)17-10-11-18-15(2)21-12-4-3-5-20(21)19(18)13-17/h3-13,15H,1-2H3/q+1
InChIKeyAIWIMDZCRVRUGP-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.54
Rot. Bonds1

About 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium

6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 58435194) has the molecular formula C20H18N+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID58435194
Molecular FormulaC20H18N+
Molecular Weight272.37 g/mol
Exact Mass272.14
IUPAC Name6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3C)cc1
InChIInChI=1S/C20H18N/c1-14-6-8-16(9-7-14)17-10-11-18-15(2)21-12-4-3-5-20(21)19(18)13-17/h3-13,15H,1-2H3/q+1
InChIKeyAIWIMDZCRVRUGP-UHFFFAOYSA-N
XLogP4.54
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.54
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

6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435128
6-methyl-8-(6H-pyrido[2,1-a]isoindol-5-ium-8-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 59087655
3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 59725414
8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
CID 149104273
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
2-(4-methylphenyl)-1-oxidopyridin-1-ium
CID 3799488
1-methyl-4-[2-(3-phenylphenyl)phenyl]benzene
CID 58390014
3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 170081511
14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
CID 175619513
8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 143096562
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
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 58435194) is 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium is Cc1ccc(-c2ccc3c(c2)-c2cccc[n+]2C3C)cc1.
What is the InChIKey of 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is AIWIMDZCRVRUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N/c1-14-6-8-16(9-7-14)17-10-11-18-15(2)21-12-4-3-5-20(21)19(18)13-17/h3-13,15H,1-2H3/q+1.
What are the key properties of 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium?
6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 272.37 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 58435194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).