2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium

C111H112N15+5 — CID 158089911

IUPAC2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium
SMILESCc1c(-c2nccn2C)cc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccc[n+]1C.Cc1c(-c2nccn2C)cc2ccccc2c1-c1cccc[n+]1C.Cc1c(-c2nccn2C)cccc1-c1c2ccccc2cc[n+]1C.Cc1c(-c2nccn2C)cccc1-c1cc2ccccc2c[n+]1C.Cc1c(-c2nccn2C)cccc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C27H32N3.4C21H20N3/c1-18-23(25-6-4-5-8-29(25)2)13-22(14-24(18)26-28-7-9-30(26)3)27-15-19-10-20(16-27)12-21(11-19)17-27;1-15-18(21-22-11-13-24(21)3)14-16-8-4-5-9-17(16)20(15)19-10-6-7-12-23(19)2;1-15-17(8-6-9-18(15)21-22-13-14-23(21)2)20-12-11-16-7-4-5-10-19(16)24(20)3;1-15-17(9-6-10-18(15)21-22-12-14-24(21)3)20-19-8-5-4-7-16(19)11-13-23(20)2;1-15-18(9-6-10-19(15)21-22-11-12-23(21)2)20-13-16-7-4-5-8-17(16)14-24(20)3/h4-9,13-14,19-21H,10-12,15-17H2,1-3H3;4*4-14H,1-3H3/q5*+1
InChIKeyIYICTQIRUFOSMD-UHFFFAOYSA-N
MW1656.22 g/mol
LogP21.52
Rot. Bonds11

About 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium

2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium (PubChem CID 158089911) has the molecular formula C111H112N15+5 and a molecular weight of 1656.22 g/mol. Its IUPAC name is 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium.

Molecular Properties

Compound Name2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium
PubChem CID158089911
Molecular FormulaC111H112N15+5
Molecular Weight1656.22 g/mol
Exact Mass1654.92
IUPAC Name2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium
SMILESCc1c(-c2nccn2C)cc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccc[n+]1C.Cc1c(-c2nccn2C)cc2ccccc2c1-c1cccc[n+]1C.Cc1c(-c2nccn2C)cccc1-c1c2ccccc2cc[n+]1C.Cc1c(-c2nccn2C)cccc1-c1cc2ccccc2c[n+]1C.Cc1c(-c2nccn2C)cccc1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C27H32N3.4C21H20N3/c1-18-23(25-6-4-5-8-29(25)2)13-22(14-24(18)26-28-7-9-30(26)3)27-15-19-10-20(16-27)12-21(11-19)17-27;1-15-18(21-22-11-13-24(21)3)14-16-8-4-5-9-17(16)20(15)19-10-6-7-12-23(19)2;1-15-17(8-6-9-18(15)21-22-13-14-23(21)2)20-12-11-16-7-4-5-10-19(16)24(20)3;1-15-17(9-6-10-18(15)21-22-12-14-24(21)3)20-19-8-5-4-7-16(19)11-13-23(20)2;1-15-18(9-6-10-19(15)21-22-11-12-23(21)2)20-13-16-7-4-5-8-17(16)14-24(20)3/h4-9,13-14,19-21H,10-12,15-17H2,1-3H3;4*4-14H,1-3H3/q5*+1
InChIKeyIYICTQIRUFOSMD-UHFFFAOYSA-N
XLogP21.52
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001656.22
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium with MolForge

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Related Compounds

1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 157460645
2,3-dimethyl-1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium;bis(1-methyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium);bis(2-methyl-1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium);2-methyl-1-[2-methyl-3-(1,4,6-trimethylpyridin-1-ium-2-yl)phenyl]isoquinolin-2-ium;1,2,4-trimethyl-6-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]pyridin-1-ium
CID 158709595
1,3-dimethyl-2-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)naphthalen-1-yl]indole;2-methyl-1-[2-methyl-3-(1-methylindol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylindol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-3-propan-2-ylindole
CID 158134503
ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(2-methyl-1-(2-methylphenyl)isoquinolin-2-ium);2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 159277110
2-methyl-1-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;2-methyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]isoquinolin-2-ium;1-methyl-2-(2-methylnaphthalen-1-yl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 158165222
ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 159427099
3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 158419625
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline
CID 160714391
2-[3-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium;3-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-2-methylisoquinolin-2-ium;2-[3-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-methylphenyl]-1-methylquinolin-1-ium
CID 158147973
6-(1-adamantyl)-1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639065
6-(1-adamantyl)-1-[3-(1,1-dideuterioethyl)-2-methyl-5-(trideuteriomethyl)phenyl]-2-methylisoquinolin-2-ium
CID 158210706

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium?
The IUPAC name of 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium (CID 158089911) is 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium.
What is the SMILES notation for 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium?
The canonical SMILES for 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium is Cc1c(-c2nccn2C)cc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccc[n+]1C.Cc1c(-c2nccn2C)cc2ccccc2c1-c1cccc[n+]1C.Cc1c(-c2nccn2C)cccc1-c1c2ccccc2cc[n+]1C.Cc1c(-c2nccn2C)cccc1-c1cc2ccccc2c[n+]1C.Cc1c(-c2nccn2C)cccc1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium?
The InChIKey is IYICTQIRUFOSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3.4C21H20N3/c1-18-23(25-6-4-5-8-29(25)2)13-22(14-24(18)26-28-7-9-30(26)3)27-15-19-10-20(16-27)12-21(11-19)17-27;1-15-18(21-22-11-13-24(21)3)14-16-8-4-5-9-17(16)20(15)19-10-6-7-12-23(19)2;1-15-17(8-6-9-18(15)21-22-13-14-23(21)2)20-12-11-16-7-4-5-10-19(16)24(20)3;1-15-17(9-6-10-18(15)21-22-12-14-24(21)3)20-19-8-5-4-7-16(19)11-13-23(20)2;1-15-18(9-6-10-19(15)21-22-11-12-23(21)2)20-13-16-7-4-5-8-17(16)14-24(20)3/h4-9,13-14,19-21H,10-12,15-17H2,1-3H3;4*4-14H,1-3H3/q5*+1.
What are the key properties of 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium?
2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium has a molecular weight of 1656.22 g/mol, XLogP of 21.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyl)-2-methyl-3-(1-methylimidazol-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)naphthalen-1-yl]pyridin-1-ium;2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;2-methyl-3-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]isoquinolin-2-ium;1-methyl-2-[2-methyl-3-(1-methylimidazol-2-yl)phenyl]quinolin-1-ium is sourced from PubChem (CID 158089911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).