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

C176H218N5+5 — CID 161270561

IUPAC6-(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
SMILESCc1c(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)cc(C2CCCC2)cc1C1CCCC1.Cc1c(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1.Cc1cc(C2CCCC2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.Cc1cc(C2CCCCC2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.Cc1ccc(C2CCCCC2)cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C
InChIInChI=1S/C39H50N.C37H46N.C34H42N.2C33H40N/c1-26-36(31-11-7-4-8-12-31)21-33(30-9-5-3-6-10-30)22-37(26)38-35-14-13-34(20-32(35)15-16-40(38)2)39-23-27-17-28(24-39)19-29(18-27)25-39;1-24-34(29-9-5-6-10-29)19-31(28-7-3-4-8-28)20-35(24)36-33-12-11-32(18-30(33)13-14-38(36)2)37-21-25-15-26(22-37)17-27(16-25)23-37;1-22-13-29(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;1-21-12-28(26-6-4-5-7-26)17-31(22(21)2)32-30-9-8-29(16-27(30)10-11-34(32)3)33-18-23-13-24(19-33)15-25(14-23)20-33;1-22-8-9-27(26-6-4-3-5-7-26)18-31(22)32-30-11-10-29(17-28(30)12-13-34(32)2)33-19-23-14-24(20-33)16-25(15-23)21-33/h13-16,20-22,27-31H,3-12,17-19,23-25H2,1-2H3;11-14,18-20,25-29H,3-10,15-17,21-23H2,1-2H3;9-13,17-18,24-27H,4-8,14-16,19-21H2,1-3H3;8-12,16-17,23-26H,4-7,13-15,18-20H2,1-3H3;8-13,17-18,23-26H,3-7,14-16,19-21H2,1-2H3/q5*+1
InChIKeyKUVBXAXOHOTLIU-UHFFFAOYSA-N
MW2403.71 g/mol
LogP44.32
Rot. Bonds17

About 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

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 (PubChem CID 161270561) has the molecular formula C176H218N5+5 and a molecular weight of 2403.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID161270561
Molecular FormulaC176H218N5+5
Molecular Weight2403.71 g/mol
Exact Mass2401.72
IUPAC Name6-(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
SMILESCc1c(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)cc(C2CCCC2)cc1C1CCCC1.Cc1c(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1.Cc1cc(C2CCCC2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.Cc1cc(C2CCCCC2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.Cc1ccc(C2CCCCC2)cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C
InChIInChI=1S/C39H50N.C37H46N.C34H42N.2C33H40N/c1-26-36(31-11-7-4-8-12-31)21-33(30-9-5-3-6-10-30)22-37(26)38-35-14-13-34(20-32(35)15-16-40(38)2)39-23-27-17-28(24-39)19-29(18-27)25-39;1-24-34(29-9-5-6-10-29)19-31(28-7-3-4-8-28)20-35(24)36-33-12-11-32(18-30(33)13-14-38(36)2)37-21-25-15-26(22-37)17-27(16-25)23-37;1-22-13-29(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;1-21-12-28(26-6-4-5-7-26)17-31(22(21)2)32-30-9-8-29(16-27(30)10-11-34(32)3)33-18-23-13-24(19-33)15-25(14-23)20-33;1-22-8-9-27(26-6-4-3-5-7-26)18-31(22)32-30-11-10-29(17-28(30)12-13-34(32)2)33-19-23-14-24(20-33)16-25(15-23)21-33/h13-16,20-22,27-31H,3-12,17-19,23-25H2,1-2H3;11-14,18-20,25-29H,3-10,15-17,21-23H2,1-2H3;9-13,17-18,24-27H,4-8,14-16,19-21H2,1-3H3;8-12,16-17,23-26H,4-7,13-15,18-20H2,1-3H3;8-13,17-18,23-26H,3-7,14-16,19-21H2,1-2H3/q5*+1
InChIKeyKUVBXAXOHOTLIU-UHFFFAOYSA-N
XLogP44.32
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms181
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002403.71
LogP ≤ 544.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
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
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(3,5-dicyclohexyl-2-methylphenyl)-2-methyl-6-(1-methylsilolan-1-yl)isoquinolin-2-ium
CID 155638124
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
6-(1-adamantyl)-2-methyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium
CID 155638696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)cc(C2CCCC2)cc1C1CCCC1.Cc1c(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)cc(C2CCCCC2)cc1C1CCCCC1.Cc1cc(C2CCCC2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.Cc1cc(C2CCCCC2)cc(-c2c3ccc(C45CC6CC(CC(C6)C4)C5)cc3cc[n+]2C)c1C.Cc1ccc(C2CCCCC2)cc1-c1c2ccc(C34CC5CC(CC(C5)C3)C4)cc2cc[n+]1C.
What is the InChIKey of 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?
The InChIKey is KUVBXAXOHOTLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N.C37H46N.C34H42N.2C33H40N/c1-26-36(31-11-7-4-8-12-31)21-33(30-9-5-3-6-10-30)22-37(26)38-35-14-13-34(20-32(35)15-16-40(38)2)39-23-27-17-28(24-39)19-29(18-27)25-39;1-24-34(29-9-5-6-10-29)19-31(28-7-3-4-8-28)20-35(24)36-33-12-11-32(18-30(33)13-14-38(36)2)37-21-25-15-26(22-37)17-27(16-25)23-37;1-22-13-29(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;1-21-12-28(26-6-4-5-7-26)17-31(22(21)2)32-30-9-8-29(16-27(30)10-11-34(32)3)33-18-23-13-24(19-33)15-25(14-23)20-33;1-22-8-9-27(26-6-4-3-5-7-26)18-31(22)32-30-11-10-29(17-28(30)12-13-34(32)2)33-19-23-14-24(20-33)16-25(15-23)21-33/h13-16,20-22,27-31H,3-12,17-19,23-25H2,1-2H3;11-14,18-20,25-29H,3-10,15-17,21-23H2,1-2H3;9-13,17-18,24-27H,4-8,14-16,19-21H2,1-3H3;8-12,16-17,23-26H,4-7,13-15,18-20H2,1-3H3;8-13,17-18,23-26H,3-7,14-16,19-21H2,1-2H3/q5*+1.
What are the key properties of 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?
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 has a molecular weight of 2403.71 g/mol, XLogP of 44.32, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161270561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).