2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]

C21H26N+ — CID 153452417

IUPAC2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]
SMILESCc1ccccc1-c1cc2c(c[n+]1C)CCCC21CCCC1
InChIInChI=1S/C21H26N/c1-16-8-3-4-10-18(16)20-14-19-17(15-22(20)2)9-7-13-21(19)11-5-6-12-21/h3-4,8,10,14-15H,5-7,9,11-13H2,1-2H3/q+1
InChIKeyMDKJNJJXCQMDCT-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.63
Rot. Bonds1

About 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]

2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane] (PubChem CID 153452417) has the molecular formula C21H26N+ and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane].

Molecular Properties

Compound Name2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]
PubChem CID153452417
Molecular FormulaC21H26N+
Molecular Weight292.45 g/mol
Exact Mass292.21
IUPAC Name2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]
SMILESCc1ccccc1-c1cc2c(c[n+]1C)CCCC21CCCC1
InChIInChI=1S/C21H26N/c1-16-8-3-4-10-18(16)20-14-19-17(15-22(20)2)9-7-13-21(19)11-5-6-12-21/h3-4,8,10,14-15H,5-7,9,11-13H2,1-2H3/q+1
InChIKeyMDKJNJJXCQMDCT-UHFFFAOYSA-N
XLogP4.63
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]?
The IUPAC name of 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane] (CID 153452417) is 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane].
What is the SMILES notation for 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]?
The canonical SMILES for 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane] is Cc1ccccc1-c1cc2c(c[n+]1C)CCCC21CCCC1.
What is the InChIKey of 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]?
The InChIKey is MDKJNJJXCQMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N/c1-16-8-3-4-10-18(16)20-14-19-17(15-22(20)2)9-7-13-21(19)11-5-6-12-21/h3-4,8,10,14-15H,5-7,9,11-13H2,1-2H3/q+1.
What are the key properties of 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane]?
2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane] has a molecular weight of 292.45 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylphenyl)spiro[7,8-dihydro-6H-isoquinolin-2-ium-5,1'-cyclopentane] is sourced from PubChem (CID 153452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).