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

C25H34N+ — CID 177074928

IUPAC5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1ccc(C(C)(C)C)c[n+]1C)CC1CCCCC1C2
InChIInChI=1S/C25H34N/c1-17-12-20-13-18-8-6-7-9-19(18)14-21(20)15-23(17)24-11-10-22(16-26(24)5)25(2,3)4/h10-12,15-16,18-19H,6-9,13-14H2,1-5H3/q+1
InChIKeyPOPDNEULGDQIRD-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.69
Rot. Bonds1

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

5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium (PubChem CID 177074928) has the molecular formula C25H34N+ and a molecular weight of 348.55 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
PubChem CID177074928
Molecular FormulaC25H34N+
Molecular Weight348.55 g/mol
Exact Mass348.27
IUPAC Name5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1ccc(C(C)(C)C)c[n+]1C)CC1CCCCC1C2
InChIInChI=1S/C25H34N/c1-17-12-20-13-18-8-6-7-9-19(18)14-21(20)15-23(17)24-11-10-22(16-26(24)5)25(2,3)4/h10-12,15-16,18-19H,6-9,13-14H2,1-5H3/q+1
InChIKeyPOPDNEULGDQIRD-UHFFFAOYSA-N
XLogP5.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.69
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

5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)-5-(2-methylpropyl)pyridin-1-ium
CID 177075114
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
CID 167357731
2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357882
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium (CID 177074928) is 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium is Cc1cc2c(cc1-c1ccc(C(C)(C)C)c[n+]1C)CC1CCCCC1C2.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium?
The InChIKey is POPDNEULGDQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N/c1-17-12-20-13-18-8-6-7-9-19(18)14-21(20)15-23(17)24-11-10-22(16-26(24)5)25(2,3)4/h10-12,15-16,18-19H,6-9,13-14H2,1-5H3/q+1.
What are the key properties of 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium?
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium has a molecular weight of 348.55 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium is sourced from PubChem (CID 177074928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).