2,2,3,3,5-pentamethyl-1H-isoindol-2-ium

C13H20N+ — CID 59439851

IUPAC2,2,3,3,5-pentamethyl-1H-isoindol-2-ium
SMILESCc1ccc2c(c1)C(C)(C)[N+](C)(C)C2
InChIInChI=1S/C13H20N/c1-10-6-7-11-9-14(4,5)13(2,3)12(11)8-10/h6-8H,9H2,1-5H3/q+1
InChIKeyDDYORXDQPIDWKF-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.82
Rot. Bonds

About 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium

2,2,3,3,5-pentamethyl-1H-isoindol-2-ium (PubChem CID 59439851) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium.

Molecular Properties

Compound Name2,2,3,3,5-pentamethyl-1H-isoindol-2-ium
PubChem CID59439851
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name2,2,3,3,5-pentamethyl-1H-isoindol-2-ium
SMILESCc1ccc2c(c1)C(C)(C)[N+](C)(C)C2
InChIInChI=1S/C13H20N/c1-10-6-7-11-9-14(4,5)13(2,3)12(11)8-10/h6-8H,9H2,1-5H3/q+1
InChIKeyDDYORXDQPIDWKF-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2,5-trimethyl-1,3-dihydroisoindol-2-ium
CID 34243596
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2,7,9,9-tetramethylfluorene
CID 22951928
3,5-dimethyl-3-propan-2-yl-1,2-dihydroindene
CID 169145342
4,4,6-trimethyl-1,3-dihydronaphthalen-2-one
CID 10997784
4,4,6-trimethyl-2,3-dihydro-1H-isoquinoline
CID 22978924
2-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)ethanamine
CID 115062966
3,3-difluoro-5-methyl-1,2-dihydroindene
CID 84717285
9,9-difluoro-2,7-dimethylfluorene
CID 58776367
2,10,10-trimethyl-9H-phenanthrene
CID 175802483
1-(3,3,5-trimethyl-2H-indol-1-yl)ethanone
CID 18684894
ethane;9-fluoro-2,7,9-trimethylfluorene
CID 142891538

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium?
The IUPAC name of 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium (CID 59439851) is 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium.
What is the SMILES notation for 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium?
The canonical SMILES for 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium is Cc1ccc2c(c1)C(C)(C)[N+](C)(C)C2.
What is the InChIKey of 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium?
The InChIKey is DDYORXDQPIDWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-10-6-7-11-9-14(4,5)13(2,3)12(11)8-10/h6-8H,9H2,1-5H3/q+1.
What are the key properties of 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium?
2,2,3,3,5-pentamethyl-1H-isoindol-2-ium has a molecular weight of 190.31 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5-pentamethyl-1H-isoindol-2-ium is sourced from PubChem (CID 59439851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).