2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium

C25H28NO+ — CID 140899524

IUPAC2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
SMILESCc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCC1
InChIInChI=1S/C25H28NO/c1-17-11-12-20-23(27-24(2,3)25(20)13-7-8-14-25)22(17)21-15-18-9-5-6-10-19(18)16-26(21)4/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3/q+1
InChIKeyDYAMQKUMHGNIJD-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.62
Rot. Bonds1

About 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium

2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium (PubChem CID 140899524) has the molecular formula C25H28NO+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
PubChem CID140899524
Molecular FormulaC25H28NO+
Molecular Weight358.51 g/mol
Exact Mass358.22
IUPAC Name2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
SMILESCc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCC1
InChIInChI=1S/C25H28NO/c1-17-11-12-20-23(27-24(2,3)25(20)13-7-8-14-25)22(17)21-15-18-9-5-6-10-19(18)16-26(21)4/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3/q+1
InChIKeyDYAMQKUMHGNIJD-UHFFFAOYSA-N
XLogP5.62
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
CID 140899468
CID 140899476
CID 140899476
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
CID 159531954
CID 159531954
1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
CID 157351072
1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 158807229
1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium
CID 158045021
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878
1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
CID 158626019
5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
CID 158405550
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
CID 140899479
1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
CID 140940594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?
The IUPAC name of 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium (CID 140899524) is 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?
The canonical SMILES for 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium is Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCC1.
What is the InChIKey of 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?
The InChIKey is DYAMQKUMHGNIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO/c1-17-11-12-20-23(27-24(2,3)25(20)13-7-8-14-25)22(17)21-15-18-9-5-6-10-19(18)16-26(21)4/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3/q+1.
What are the key properties of 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium has a molecular weight of 358.51 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium is sourced from PubChem (CID 140899524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).