1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium

C21H26NO+ — CID 140899479

IUPAC1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OCCC21CCCCC1
InChIInChI=1S/C21H26NO/c1-16-9-10-17-20(19(16)18-8-4-7-14-22(18)2)23-15-13-21(17)11-5-3-6-12-21/h4,7-10,14H,3,5-6,11-13,15H2,1-2H3/q+1
InChIKeyZBZFLQRVNBSPKH-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.47
Rot. Bonds1

About 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium

1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium (PubChem CID 140899479) has the molecular formula C21H26NO+ and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
PubChem CID140899479
Molecular FormulaC21H26NO+
Molecular Weight308.44 g/mol
Exact Mass308.20
IUPAC Name1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OCCC21CCCCC1
InChIInChI=1S/C21H26NO/c1-16-9-10-17-20(19(16)18-8-4-7-14-22(18)2)23-15-13-21(17)11-5-3-6-12-21/h4,7-10,14H,3,5-6,11-13,15H2,1-2H3/q+1
InChIKeyZBZFLQRVNBSPKH-UHFFFAOYSA-N
XLogP4.47
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.47
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-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-8-yl)pyridin-1-ium
CID 140899490
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
CID 140899476
CID 140899476
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-(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
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051318
2-(6-deuterio-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium
CID 162063362

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium (CID 140899479) is 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium is Cc1ccc2c(c1-c1cccc[n+]1C)OCCC21CCCCC1.
What is the InChIKey of 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium?
The InChIKey is ZBZFLQRVNBSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO/c1-16-9-10-17-20(19(16)18-8-4-7-14-22(18)2)23-15-13-21(17)11-5-3-6-12-21/h4,7-10,14H,3,5-6,11-13,15H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium?
1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium has a molecular weight of 308.44 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(7-methylspiro[2,3-dihydrochromene-4,1'-cyclohexane]-8-yl)pyridin-1-ium is sourced from PubChem (CID 140899479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).