4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C97H106N4+4 — CID 159428964

IUPAC4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])C(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C28H36N.C27H26N.C22H24N.C20H20N/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23;1-19-15-20(2)26(16-24(19)22-11-7-5-8-12-22)27-17-25(21(3)18-28(27)4)23-13-9-6-10-14-23;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19;1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17/h8-12,15-20H,13-14H2,1-7H3;5-18H,1-4H3;6-14H,1-5H3;4-14H,1-3H3/q4*+1/i5D3,13D2,14D2;1D3,3D3;2D3,4D3;1D3
InChIKeyRYJONDWLNXBFJC-DMNIPPACSA-N
MW1350.08 g/mol
LogP22.84
Rot. Bonds19

About 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 159428964) has the molecular formula C97H106N4+4 and a molecular weight of 1350.08 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID159428964
Molecular FormulaC97H106N4+4
Molecular Weight1350.08 g/mol
Exact Mass1348.98
IUPAC Name4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])C(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C28H36N.C27H26N.C22H24N.C20H20N/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23;1-19-15-20(2)26(16-24(19)22-11-7-5-8-12-22)27-17-25(21(3)18-28(27)4)23-13-9-6-10-14-23;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19;1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17/h8-12,15-20H,13-14H2,1-7H3;5-18H,1-4H3;6-14H,1-5H3;4-14H,1-3H3/q4*+1/i5D3,13D2,14D2;1D3,3D3;2D3,4D3;1D3
InChIKeyRYJONDWLNXBFJC-DMNIPPACSA-N
XLogP22.84
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.08
LogP ≤ 522.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium with MolForge

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Related Compounds

4,5-bis(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]-4,5-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159428965
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159939402
4-(2-deuteriopropan-2-yl)-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]-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158857032
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 140920623
4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920669
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159567279
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
CID 153461114
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
CID 172534733
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium
CID 157497880
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159214991

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 159428964) is 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])C(C)C)c[n+]2C)cc1-c1ccccc1.[2H]C([2H])([2H])c1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1.
What is the InChIKey of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is RYJONDWLNXBFJC-DMNIPPACSA-N. The full InChI is InChI=1S/C28H36N.C27H26N.C22H24N.C20H20N/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23;1-19-15-20(2)26(16-24(19)22-11-7-5-8-12-22)27-17-25(21(3)18-28(27)4)23-13-9-6-10-14-23;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19;1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17/h8-12,15-20H,13-14H2,1-7H3;5-18H,1-4H3;6-14H,1-5H3;4-14H,1-3H3/q4*+1/i5D3,13D2,14D2;1D3,3D3;2D3,4D3;1D3.
What are the key properties of 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 1350.08 g/mol, XLogP of 22.84, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 159428964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).