3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium

C14H14N+ — CID 59725414

IUPAC3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc2[n+](c1)C(C)c1ccccc1-2
InChIInChI=1S/C14H14N/c1-10-7-8-14-13-6-4-3-5-12(13)11(2)15(14)9-10/h3-9,11H,1-2H3/q+1
InChIKeyXAXFEFZAXJDVAS-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.87
Rot. Bonds

About 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium

3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 59725414) has the molecular formula C14H14N+ and a molecular weight of 196.27 g/mol. Its IUPAC name is 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID59725414
Molecular FormulaC14H14N+
Molecular Weight196.27 g/mol
Exact Mass196.11
IUPAC Name3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCc1ccc2[n+](c1)C(C)c1ccccc1-2
InChIInChI=1S/C14H14N/c1-10-7-8-14-13-6-4-3-5-12(13)11(2)15(14)9-10/h3-9,11H,1-2H3/q+1
InChIKeyXAXFEFZAXJDVAS-UHFFFAOYSA-N
XLogP2.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.87
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-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194
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
6-methyl-9-(5-methylthiophen-2-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435128
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
4,6,7-trimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 143953901
carbanide;iridium;1-methanidyl-2-(2-methanidylphenyl)-5-methylpyridin-1-ium
CID 164778588
1,5-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920519
9-methyl-N,N-bis(4-methylphenyl)-9H-fluoren-2-amine
CID 18730181
1,5-dimethyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]pyridin-1-ium
CID 140944271
8,28,37-triazoniaundecacyclo[24.17.2.26,9.236,39.13,42.08,16.010,15.017,22.023,28.029,37.030,35]pentaconta-1(43),2,6,8,10,12,14,17,19,21,23(28),24,26,30,32,34,36,38,42(46),47,49-henicosaene
CID 149406756
(22E)-35-methyl-18-propan-2-yl-13-thia-21,37-diazoniaoctacyclo[23.12.0.03,15.06,14.07,12.016,21.026,31.032,37]heptatriaconta-3(15),4,6(14),7(12),16(21),17,19,22,26,28,30,32(37),33,35-tetradecaene
CID 170403379
1,4-dimethyl-1,2-dihydronaphthalene
CID 19377181

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium (CID 59725414) is 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium is Cc1ccc2[n+](c1)C(C)c1ccccc1-2.
What is the InChIKey of 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is XAXFEFZAXJDVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N/c1-10-7-8-14-13-6-4-3-5-12(13)11(2)15(14)9-10/h3-9,11H,1-2H3/q+1.
What are the key properties of 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium?
3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 196.27 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 59725414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).