4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C72H76N3+3 — CID 158245259

IUPAC4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2cc(C)ccc2-3)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2Cc2cc(C)ccc2-3)[n+](C)c1.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3Cc3cc(C)ccc3-4)c2)CCCCC1
InChIInChI=1S/C27H30N.C23H24N.C22H22N/c1-18-9-11-23-22(15-18)16-25-24(23)12-10-19(2)27(25)26-17-21(13-14-28(26)3)20-7-5-4-6-8-20;1-14-6-8-19-18(10-14)12-21-20(19)9-7-15(2)23(21)22-11-16(3)17(4)13-24(22)5;1-14-5-8-18-17(11-14)12-20-19(18)9-7-16(3)22(20)21-10-6-15(2)13-23(21)4/h9-15,17,20H,4-8,16H2,1-3H3;6-11,13H,12H2,1-5H3;5-11,13H,12H2,1-4H3/q3*+1/i20D;4D3;2D3
InChIKeyURJZASWOFCKZDU-XQVRPFKDSA-N
MW990.46 g/mol
LogP16.07
Rot. Bonds6

About 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158245259) has the molecular formula C72H76N3+3 and a molecular weight of 990.46 g/mol. Its IUPAC name is 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID158245259
Molecular FormulaC72H76N3+3
Molecular Weight990.46 g/mol
Exact Mass989.65
IUPAC Name4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2cc(C)ccc2-3)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2Cc2cc(C)ccc2-3)[n+](C)c1.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3Cc3cc(C)ccc3-4)c2)CCCCC1
InChIInChI=1S/C27H30N.C23H24N.C22H22N/c1-18-9-11-23-22(15-18)16-25-24(23)12-10-19(2)27(25)26-17-21(13-14-28(26)3)20-7-5-4-6-8-20;1-14-6-8-19-18(10-14)12-21-20(19)9-7-15(2)23(21)22-11-16(3)17(4)13-24(22)5;1-14-5-8-18-17(11-14)12-20-19(18)9-7-16(3)22(20)21-10-6-15(2)13-23(21)4/h9-15,17,20H,4-8,16H2,1-3H3;6-11,13H,12H2,1-5H3;5-11,13H,12H2,1-4H3/q3*+1/i20D;4D3;2D3
InChIKeyURJZASWOFCKZDU-XQVRPFKDSA-N
XLogP16.07
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.46
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

2-[2-(1-deuteriocyclopentyl)-6-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140881400
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 176617904
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
8-(1,4-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylindeno[2,1-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine;7,9,9-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;7,9,9-trimethyl-8-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;7,9,9-trimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 162120149
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 167365566
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine
CID 159140771
4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 163743110
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 158886886
2-(4-cyclohexyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(5-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(6-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(7-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 159841272
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1,5-dimethyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)pyridin-1-ium;1,4-dimethyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)pyridin-1-ium
CID 161479909

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 158245259) is 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2cc(C)ccc2-3)cc1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2Cc2cc(C)ccc2-3)[n+](C)c1.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3Cc3cc(C)ccc3-4)c2)CCCCC1.
What is the InChIKey of 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is URJZASWOFCKZDU-XQVRPFKDSA-N. The full InChI is InChI=1S/C27H30N.C23H24N.C22H22N/c1-18-9-11-23-22(15-18)16-25-24(23)12-10-19(2)27(25)26-17-21(13-14-28(26)3)20-7-5-4-6-8-20;1-14-6-8-19-18(10-14)12-21-20(19)9-7-15(2)23(21)22-11-16(3)17(4)13-24(22)5;1-14-5-8-18-17(11-14)12-20-19(18)9-7-16(3)22(20)21-10-6-15(2)13-23(21)4/h9-15,17,20H,4-8,16H2,1-3H3;6-11,13H,12H2,1-5H3;5-11,13H,12H2,1-4H3/q3*+1/i20D;4D3;2D3.
What are the key properties of 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 990.46 g/mol, XLogP of 16.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158245259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).