1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium

C23H32N+ — CID 155773454

IUPAC1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C23H32N/c1-15-12-21(24(8)14-17(15)3)18-13-20-19(11-16(18)2)22(4,5)9-10-23(20,6)7/h11-14H,9-10H2,1-8H3/q+1/i1D3,3D3
InChIKeyXTYNTQORBSCVAF-WTJPRRJNSA-N
MW328.55 g/mol
LogP5.45
Rot. Bonds3

About 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 155773454) has the molecular formula C23H32N+ and a molecular weight of 328.55 g/mol. Its IUPAC name is 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID155773454
Molecular FormulaC23H32N+
Molecular Weight328.55 g/mol
Exact Mass328.29
IUPAC Name1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C23H32N/c1-15-12-21(24(8)14-17(15)3)18-13-20-19(11-16(18)2)22(4,5)9-10-23(20,6)7/h11-14H,9-10H2,1-8H3/q+1/i1D3,3D3
InChIKeyXTYNTQORBSCVAF-WTJPRRJNSA-N
XLogP5.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.55
LogP ≤ 55.45
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

trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 165383701
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 172534880
1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161114875
5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 177270944
1,5-dimethyl-4-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-2-yl)pyridin-1-ium
CID 158756758
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165161149
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
CID 177075003
2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158175773

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 155773454) is 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is XTYNTQORBSCVAF-WTJPRRJNSA-N. The full InChI is InChI=1S/C23H32N/c1-15-12-21(24(8)14-17(15)3)18-13-20-19(11-16(18)2)22(4,5)9-10-23(20,6)7/h11-14H,9-10H2,1-8H3/q+1/i1D3,3D3.
What are the key properties of 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 328.55 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 155773454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).