1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]

C119H151N7+4 — CID 158218320

About 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane] (PubChem CID 158218320) has the molecular formula C119H151N7+4 and a molecular weight of 1683.59 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane].

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]
• PubChem CID: 158218320
• Molecular Formula: C119H151N7+4
• Molecular Weight: 1683.59 g/mol
• Exact Mass: 1682.23
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]
• SMILES: Cc1ccccc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c([n+]1C)CC1(CCCC1)C2.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c([n+]1C)CC1(CCCC1)C2.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c([n+]1C)CC1(CCCCC1)C2.[2H]C1([2H])CC2(CCCCC2)C([2H])([2H])c2c[n+](C)c(-c3ccccc3C)cc21
• InChI: InChI=1S/C36H43N2.C31H41N2.C30H39N2.C22H28N/c1-24(2)30-20-28(27-15-8-7-9-16-27)21-31(25(3)4)34(30)38-33-23-36(18-12-13-19-36)22-32(33)37(6)35(38)29-17-11-10-14-26(29)5;1-21(2)24-15-12-16-25(22(3)4)29(24)33-28-20-31(17-10-7-11-18-31)19-27(28)32(6)30(33)26-14-9-8-13-23(26)5;1-20(2)23-14-11-15-24(21(3)4)28(23)32-27-19-30(16-9-10-17-30)18-26(27)31(6)29(32)25-13-8-7-12-22(25)5;1-17-8-4-5-9-20(17)21-14-18-10-13-22(11-6-3-7-12-22)15-19(18)16-23(21)2/h7-11,14-17,20-21,24-25H,12-13,18-19,22-23H2,1-6H3;8-9,12-16,21-22H,7,10-11,17-20H2,1-6H3;7-8,11-15,20-21H,9-10,16-19H2,1-6H3;4-5,8-9,14,16H,3,6-7,10-13,15H2,1-2H3/q4*+1/i;;;10D2,15D2
• InChIKey: IYTSAMXURPUZLG-GEVNEDCOSA-N
• XLogP: 28.53
• TPSA: 30.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1683.59
LogP ≤ 5	28.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane] (CID 158218320) is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane].

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane] is Cc1ccccc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2c([n+]1C)CC1(CCCC1)C2.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c([n+]1C)CC1(CCCC1)C2.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c([n+]1C)CC1(CCCCC1)C2.[2H]C1([2H])CC2(CCCCC2)C([2H])([2H])c2c[n+](C)c(-c3ccccc3C)cc21.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]?

The InChIKey is IYTSAMXURPUZLG-GEVNEDCOSA-N. The full InChI is InChI=1S/C36H43N2.C31H41N2.C30H39N2.C22H28N/c1-24(2)30-20-28(27-15-8-7-9-16-27)21-31(25(3)4)34(30)38-33-23-36(18-12-13-19-36)22-32(33)37(6)35(38)29-17-11-10-14-26(29)5;1-21(2)24-15-12-16-25(22(3)4)29(24)33-28-20-31(17-10-7-11-18-31)19-27(28)32(6)30(33)26-14-9-8-13-23(26)5;1-20(2)23-14-11-15-24(21(3)4)28(23)32-27-19-30(16-9-10-17-30)18-26(27)31(6)29(32)25-13-8-7-12-22(25)5;1-17-8-4-5-9-20(17)21-14-18-10-13-22(11-6-3-7-12-22)15-19(18)16-23(21)2/h7-11,14-17,20-21,24-25H,12-13,18-19,22-23H2,1-6H3;8-9,12-16,21-22H,7,10-11,17-20H2,1-6H3;7-8,11-15,20-21H,9-10,16-19H2,1-6H3;4-5,8-9,14,16H,3,6-7,10-13,15H2,1-2H3/q4*+1/i;;;10D2,15D2.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane]?

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane] has a molecular weight of 1683.59 g/mol, XLogP of 28.53, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclohexane];1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];3-methyl-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[4,6-dihydrocyclopenta[d]imidazol-3-ium-5,1'-cyclopentane];5,5,8,8-tetradeuterio-2-methyl-3-(2-methylphenyl)spiro[6H-isoquinolin-2-ium-7,1'-cyclohexane] is sourced from PubChem (CID 158218320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).