1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium

C25H34N+ — CID 177075114

IUPAC1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1ccc(CC(C)C)c[n+]1C)CC1CCCCC1C2
InChIInChI=1S/C25H34N/c1-17(2)11-19-9-10-25(26(4)16-19)24-15-23-14-21-8-6-5-7-20(21)13-22(23)12-18(24)3/h9-10,12,15-17,20-21H,5-8,11,13-14H2,1-4H3/q+1
InChIKeyCHQNRCYNYGLQET-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.59
Rot. Bonds3

About 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium

1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium (PubChem CID 177075114) has the molecular formula C25H34N+ and a molecular weight of 348.55 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium
PubChem CID177075114
Molecular FormulaC25H34N+
Molecular Weight348.55 g/mol
Exact Mass348.27
IUPAC Name1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1ccc(CC(C)C)c[n+]1C)CC1CCCCC1C2
InChIInChI=1S/C25H34N/c1-17(2)11-19-9-10-25(26(4)16-19)24-15-23-14-21-8-6-5-7-20(21)13-22(23)12-18(24)3/h9-10,12,15-17,20-21H,5-8,11,13-14H2,1-4H3/q+1
InChIKeyCHQNRCYNYGLQET-UHFFFAOYSA-N
XLogP5.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.59
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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Related Compounds

1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074958
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
1-methyl-2-(6-methyl-2,3-dihydro-1H-inden-5-yl)-5-propan-2-ylpyridin-1-ium
CID 177074930
trimethyl-[1-methyl-6-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]silane
CID 158022992
2-(5-cyclopentyl-2-methylphenyl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium
CID 140920841
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 155638766
5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162242211
3-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 176592433
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365718

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium (CID 177075114) is 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium is Cc1cc2c(cc1-c1ccc(CC(C)C)c[n+]1C)CC1CCCCC1C2.
What is the InChIKey of 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium?
The InChIKey is CHQNRCYNYGLQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N/c1-17(2)11-19-9-10-25(26(4)16-19)24-15-23-14-21-8-6-5-7-20(21)13-22(23)12-18(24)3/h9-10,12,15-17,20-21H,5-8,11,13-14H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium?
1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium has a molecular weight of 348.55 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 177075114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).