6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C33H44N+ — CID 155638603

IUPAC6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(C(C)(C)C)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C33H44N/c1-23-30(25-14-10-7-11-15-25)21-27(24-12-8-6-9-13-24)22-31(23)32-29-17-16-28(33(2,3)4)20-26(29)18-19-34(32)5/h16-22,24-25H,6-15H2,1-5H3/q+1
InChIKeyKKUFHVSZMBCETP-UHFFFAOYSA-N
MW454.72 g/mol
LogP9.03
Rot. Bonds3

About 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium

6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638603) has the molecular formula C33H44N+ and a molecular weight of 454.72 g/mol. Its IUPAC name is 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638603
Molecular FormulaC33H44N+
Molecular Weight454.72 g/mol
Exact Mass454.35
IUPAC Name6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1c(-c2c3ccc(C(C)(C)C)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C33H44N/c1-23-30(25-14-10-7-11-15-25)21-27(24-12-8-6-9-13-24)22-31(23)32-29-17-16-28(33(2,3)4)20-26(29)18-19-34(32)5/h16-22,24-25H,6-15H2,1-5H3/q+1
InChIKeyKKUFHVSZMBCETP-UHFFFAOYSA-N
XLogP9.03
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 59.03
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-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
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
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
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-(cyclopentylmethyl)-3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639357
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 159606041
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155638603) is 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium is Cc1c(-c2c3ccc(C(C)(C)C)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is KKUFHVSZMBCETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N/c1-23-30(25-14-10-7-11-15-25)21-27(24-12-8-6-9-13-24)22-31(23)32-29-17-16-28(33(2,3)4)20-26(29)18-19-34(32)5/h16-22,24-25H,6-15H2,1-5H3/q+1.
What are the key properties of 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 454.72 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).