2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide

C21H16N2 — CID 159925465

IUPAC2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide
SMILES[C-]1=[N+](c2ccncc2)Cc2c1ccc1c2Cc2ccccc2C1
InChIInChI=1S/C21H16N2/c1-2-4-16-12-20-17(11-15(16)3-1)5-6-18-13-23(14-21(18)20)19-7-9-22-10-8-19/h1-10H,11-12,14H2
InChIKeyKBMQDLPKKZMIEX-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.73
Rot. Bonds1

About 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide

2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide (PubChem CID 159925465) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide.

Molecular Properties

Compound Name2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide
PubChem CID159925465
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide
SMILES[C-]1=[N+](c2ccncc2)Cc2c1ccc1c2Cc2ccccc2C1
InChIInChI=1S/C21H16N2/c1-2-4-16-12-20-17(11-15(16)3-1)5-6-18-13-23(14-21(18)20)19-7-9-22-10-8-19/h1-10H,11-12,14H2
InChIKeyKBMQDLPKKZMIEX-UHFFFAOYSA-N
XLogP3.73
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,8,13,14-tetrahydropentaphene
CID 161368209
N-(3,10-dihydro-1H-indeno[2,1-e]isoindol-2-ium-3-id-2-yl)methanimine
CID 158278973
bicyclo[4.1.0]hepta-1,3,5-triene;methane
CID 157397080
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
15-aza-23-azoniahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,22-decaene
CID 159828487
3-pyridin-3-yl-1,2,6,11-tetrahydronaphtho[2,3-e]indole
CID 159925470
3,10-dihydro-1H-indeno[2,1-e]isoindol-2-ium-3-id-2-ylmethanimine
CID 160668641
9,10-dihydroanthracene-1-carboxylic acid
CID 22643690
9,10-dihydroanthracene;methanamine
CID 123513741
2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine
CID 174527181
9H-indeno[2,1-c]pyridine
CID 597466
1-(4-bromophenyl)-9,10-dihydroanthracene
CID 57007724

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide?
The IUPAC name of 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide (CID 159925465) is 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide.
What is the SMILES notation for 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide?
The canonical SMILES for 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide is [C-]1=[N+](c2ccncc2)Cc2c1ccc1c2Cc2ccccc2C1.
What is the InChIKey of 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide?
The InChIKey is KBMQDLPKKZMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c1-2-4-16-12-20-17(11-15(16)3-1)5-6-18-13-23(14-21(18)20)19-7-9-22-10-8-19/h1-10H,11-12,14H2.
What are the key properties of 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide?
2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide has a molecular weight of 296.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1,3,6,11-tetrahydronaphtho[2,3-e]isoindol-2-ium-3-ide is sourced from PubChem (CID 159925465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).