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

C22H28NO+ — CID 140899520

IUPAC1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCCC1)C2(C)C
InChIInChI=1S/C22H28NO/c1-16-11-12-17-20(19(16)18-10-6-9-15-23(18)4)24-22(21(17,2)3)13-7-5-8-14-22/h6,9-12,15H,5,7-8,13-14H2,1-4H3/q+1
InChIKeySRQQTMDDKHGVKR-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.86
Rot. Bonds1

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

1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium (PubChem CID 140899520) has the molecular formula C22H28NO+ and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
PubChem CID140899520
Molecular FormulaC22H28NO+
Molecular Weight322.47 g/mol
Exact Mass322.22
IUPAC Name1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCCC1)C2(C)C
InChIInChI=1S/C22H28NO/c1-16-11-12-17-20(19(16)18-10-6-9-15-23(18)4)24-22(21(17,2)3)13-7-5-8-14-22/h6,9-12,15H,5,7-8,13-14H2,1-4H3/q+1
InChIKeySRQQTMDDKHGVKR-UHFFFAOYSA-N
XLogP4.86
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium with MolForge

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Related Compounds

CID 140899476
CID 140899476
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
CID 140899479
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-yl)pyridin-1-ium
CID 140899490
CID 159531954
CID 159531954
1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
CID 140839454
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 140899414
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
1-methyl-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)quinolin-1-ium
CID 140899468
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 155648941
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium (CID 140899520) is 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium is Cc1ccc2c(c1-c1cccc[n+]1C)OC1(CCCCC1)C2(C)C.
What is the InChIKey of 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium?
The InChIKey is SRQQTMDDKHGVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO/c1-16-11-12-17-20(19(16)18-10-6-9-15-23(18)4)24-22(21(17,2)3)13-7-5-8-14-22/h6,9-12,15H,5,7-8,13-14H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium?
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium has a molecular weight of 322.47 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium is sourced from PubChem (CID 140899520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).