2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide

C17H20BrN — CID 135051106

IUPAC2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide
SMILESCc1ccccc1C[N+]1(C)Cc2ccccc2C1.[Br-]
InChIInChI=1S/C17H20N.BrH/c1-14-7-3-4-8-15(14)11-18(2)12-16-9-5-6-10-17(16)13-18;/h3-10H,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyUKDCSRJQWQELHI-UHFFFAOYSA-M
MW318.26 g/mol
LogP0.66
Rot. Bonds2

About 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide

2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide (PubChem CID 135051106) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide.

Molecular Properties

Compound Name2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide
PubChem CID135051106
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide
SMILESCc1ccccc1C[N+]1(C)Cc2ccccc2C1.[Br-]
InChIInChI=1S/C17H20N.BrH/c1-14-7-3-4-8-15(14)11-18(2)12-16-9-5-6-10-17(16)13-18;/h3-10H,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyUKDCSRJQWQELHI-UHFFFAOYSA-M
XLogP0.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.66
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

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1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
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ethane;(2-methylphenyl)methanethiol
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CID 88723030
CID 88723030
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CID 26942
1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium
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CID 165046421

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide?
The IUPAC name of 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide (CID 135051106) is 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide.
What is the SMILES notation for 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide?
The canonical SMILES for 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide is Cc1ccccc1C[N+]1(C)Cc2ccccc2C1.[Br-].
What is the InChIKey of 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide?
The InChIKey is UKDCSRJQWQELHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N.BrH/c1-14-7-3-4-8-15(14)11-18(2)12-16-9-5-6-10-17(16)13-18;/h3-10H,11-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide?
2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide has a molecular weight of 318.26 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide is sourced from PubChem (CID 135051106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).