6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium

C34H36N+ — CID 155639065

IUPAC6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C
InChIInChI=1S/C34H36N/c1-22-13-29(27-7-5-4-6-8-27)18-32(23(22)2)33-31-10-9-30(17-28(31)11-12-35(33)3)34-19-24-14-25(20-34)16-26(15-24)21-34/h4-13,17-18,24-26H,14-16,19-21H2,1-3H3/q+1
InChIKeyQOYUTWOMYSNNCT-UHFFFAOYSA-N
MW458.67 g/mol
LogP8.08
Rot. Bonds3

About 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium

6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155639065) has the molecular formula C34H36N+ and a molecular weight of 458.67 g/mol. Its IUPAC name is 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155639065
Molecular FormulaC34H36N+
Molecular Weight458.67 g/mol
Exact Mass458.28
IUPAC Name6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2ccccc2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C
InChIInChI=1S/C34H36N/c1-22-13-29(27-7-5-4-6-8-27)18-32(23(22)2)33-31-10-9-30(17-28(31)11-12-35(33)3)34-19-24-14-25(20-34)16-26(15-24)21-34/h4-13,17-18,24-26H,14-16,19-21H2,1-3H3/q+1
InChIKeyQOYUTWOMYSNNCT-UHFFFAOYSA-N
XLogP8.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 58.08
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

6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
CID 158210706
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
1-(2,3-dimethyl-5-phenylphenyl)-6-(2,2-dimethylpropyl)-2-methylisoquinolin-2-ium
CID 155638467
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
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
19-(1-adamantyl)-10,11,14-trimethyl-6-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029446
19-(1-adamantyl)-10,11,14-trimethyl-3-phenyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 166029944
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464

Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium (CID 155639065) is 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium is Cc1cc(-c2ccccc2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.
What is the InChIKey of 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is QOYUTWOMYSNNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N/c1-22-13-29(27-7-5-4-6-8-27)18-32(23(22)2)33-31-10-9-30(17-28(31)11-12-35(33)3)34-19-24-14-25(20-34)16-26(15-24)21-34/h4-13,17-18,24-26H,14-16,19-21H2,1-3H3/q+1.
What are the key properties of 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium?
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 458.67 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155639065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).