6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium

C30H36N+ — CID 158210706

IUPAC6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c(C)c(C([2H])([2H])C)c1
InChIInChI=1S/C30H36N/c1-5-24-10-19(2)11-28(20(24)3)29-27-7-6-26(15-25(27)8-9-31(29)4)30-16-21-12-22(17-30)14-23(13-21)18-30/h6-11,15,21-23H,5,12-14,16-18H2,1-4H3/q+1/i2D3,5D2
InChIKeyZPGVSAPTKBAIOR-ZTIZGVCASA-N
MW415.66 g/mol
LogP6.98
Rot. Bonds4

About 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium

6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium (PubChem CID 158210706) has the molecular formula C30H36N+ and a molecular weight of 415.66 g/mol. Its IUPAC name is 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
PubChem CID158210706
Molecular FormulaC30H36N+
Molecular Weight415.66 g/mol
Exact Mass415.32
IUPAC Name6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c(C)c(C([2H])([2H])C)c1
InChIInChI=1S/C30H36N/c1-5-24-10-19(2)11-28(20(24)3)29-27-7-6-26(15-25(27)8-9-31(29)4)30-16-21-12-22(17-30)14-23(13-21)18-30/h6-11,15,21-23H,5,12-14,16-18H2,1-4H3/q+1/i2D3,5D2
InChIKeyZPGVSAPTKBAIOR-ZTIZGVCASA-N
XLogP6.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 56.98
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-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2,6-dimethylisoquinolin-2-ium
CID 157391331
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638696
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
6-(1-adamantyl)-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 161270561
6-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639104
6-isocyano-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 155639182
15-(1-adamantyl)-10-ethyl-3,20-dimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164723382
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748
1-[4-(2-cyclopentylpropan-2-yl)-3-methylnaphthalen-2-yl]-2-methylisoquinolin-2-ium
CID 164849094
cyclopropyl-dimethyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637695
1-(3,5-diethyl-2-methylphenyl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 155638897

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium (CID 158210706) is 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium is [2H]C([2H])([2H])c1cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c(C)c(C([2H])([2H])C)c1.
What is the InChIKey of 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium?
The InChIKey is ZPGVSAPTKBAIOR-ZTIZGVCASA-N. The full InChI is InChI=1S/C30H36N/c1-5-24-10-19(2)11-28(20(24)3)29-27-7-6-26(15-25(27)8-9-31(29)4)30-16-21-12-22(17-30)14-23(13-21)18-30/h6-11,15,21-23H,5,12-14,16-18H2,1-4H3/q+1/i2D3,5D2.
What are the key properties of 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium?
6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium has a molecular weight of 415.66 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 158210706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).