5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium

C24H23N2O+ — CID 161438044

IUPAC5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2cc3oc4cc([N+]#[C-])ccc4c3cc2C)[n+](C)c1)C(C)C
InChIInChI=1S/C24H23N2O/c1-15(2)10-17-6-9-22(26(5)14-17)20-13-24-21(11-16(20)3)19-8-7-18(25-4)12-23(19)27-24/h6-9,11-15H,10H2,1-3,5H3/q+1/i10D2
InChIKeyQGNXRDJBEAONHB-KBMKNGFXSA-N
MW357.47 g/mol
LogP6.14
Rot. Bonds3

About 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium

5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (PubChem CID 161438044) has the molecular formula C24H23N2O+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
PubChem CID161438044
Molecular FormulaC24H23N2O+
Molecular Weight357.47 g/mol
Exact Mass357.19
IUPAC Name5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2cc3oc4cc([N+]#[C-])ccc4c3cc2C)[n+](C)c1)C(C)C
InChIInChI=1S/C24H23N2O/c1-15(2)10-17-6-9-22(26(5)14-17)20-13-24-21(11-16(20)3)19-8-7-18(25-4)12-23(19)27-24/h6-9,11-15H,10H2,1-3,5H3/q+1/i10D2
InChIKeyQGNXRDJBEAONHB-KBMKNGFXSA-N
XLogP6.14
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 56.14
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

4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778741
2-(7-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615796
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163747269
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161246265
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164777793
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778692
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
[6-(5-isocyano-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
CID 170521644
4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-8-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 163739012
4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 162505780

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The IUPAC name of 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium (CID 161438044) is 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is [2H]C([2H])(c1ccc(-c2cc3oc4cc([N+]#[C-])ccc4c3cc2C)[n+](C)c1)C(C)C.
What is the InChIKey of 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
The InChIKey is QGNXRDJBEAONHB-KBMKNGFXSA-N. The full InChI is InChI=1S/C24H23N2O/c1-15(2)10-17-6-9-22(26(5)14-17)20-13-24-21(11-16(20)3)19-8-7-18(25-4)12-23(19)27-24/h6-9,11-15H,10H2,1-3,5H3/q+1/i10D2.
What are the key properties of 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium?
5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium has a molecular weight of 357.47 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 161438044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).