2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C25H25N2O+ — CID 164777793

IUPAC2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(-c2c(C)ccc3c2oc2cc([N+]#[C-])ccc23)[n+]1C
InChIInChI=1S/C25H25N2O/c1-16-7-9-20-19-10-8-18(26-5)14-22(19)28-24(20)23(16)21-13-17(11-12-27(21)6)15-25(2,3)4/h7-14H,15H2,1-4,6H3/q+1/i12D,15D2
InChIKeyWWNNRDFKKCYNBY-KIPOAWFKSA-N
MW372.51 g/mol
LogP6.53
Rot. Bonds2

About 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164777793) has the molecular formula C25H25N2O+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164777793
Molecular FormulaC25H25N2O+
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(-c2c(C)ccc3c2oc2cc([N+]#[C-])ccc23)[n+]1C
InChIInChI=1S/C25H25N2O/c1-16-7-9-20-19-10-8-18(26-5)14-22(19)28-24(20)23(16)21-13-17(11-12-27(21)6)15-25(2,3)4/h7-14H,15H2,1-4,6H3/q+1/i12D,15D2
InChIKeyWWNNRDFKKCYNBY-KIPOAWFKSA-N
XLogP6.53
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
2,3,5-trideuterio-6-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 164777966
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723679
5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 171723629
4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 162505994
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 169301286
7-methyl-6-[3,5,6-trideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]dibenzofuran-1-carbonitrile
CID 164777915
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778687
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225
4-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 164778666
3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163617480
5-fluoro-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778697

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164777793) is 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [2H]c1cc(C([2H])([2H])C(C)(C)C)cc(-c2c(C)ccc3c2oc2cc([N+]#[C-])ccc23)[n+]1C.
What is the InChIKey of 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is WWNNRDFKKCYNBY-KIPOAWFKSA-N. The full InChI is InChI=1S/C25H25N2O/c1-16-7-9-20-19-10-8-18(26-5)14-22(19)28-24(20)23(16)21-13-17(11-12-27(21)6)15-25(2,3)4/h7-14H,15H2,1-4,6H3/q+1/i12D,15D2.
What are the key properties of 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 372.51 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164777793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).