2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium

C23H21N2O+ — CID 154615260

IUPAC2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2oc3cc(C)c(-c4cccc[n+]4C)cc3c2cc1C(C)C
InChIInChI=1S/C23H21N2O/c1-14(2)16-11-18-19-12-17(21-8-6-7-9-25(21)5)15(3)10-22(19)26-23(18)13-20(16)24-4/h6-14H,1-3,5H3/q+1
InChIKeyFBNOPIDAQMUAMY-UHFFFAOYSA-N
MW341.43 g/mol
LogP6.06
Rot. Bonds2

About 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium

2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium (PubChem CID 154615260) has the molecular formula C23H21N2O+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
PubChem CID154615260
Molecular FormulaC23H21N2O+
Molecular Weight341.43 g/mol
Exact Mass341.16
IUPAC Name2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2oc3cc(C)c(-c4cccc[n+]4C)cc3c2cc1C(C)C
InChIInChI=1S/C23H21N2O/c1-14(2)16-11-18-19-12-17(21-8-6-7-9-25(21)5)15(3)10-22(19)26-23(18)13-20(16)24-4/h6-14H,1-3,5H3/q+1
InChIKeyFBNOPIDAQMUAMY-UHFFFAOYSA-N
XLogP6.06
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 56.06
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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Launch Full Analysis

Related Compounds

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-propan-2-yldibenzofuran-2-carbonitrile
CID 170252514
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 160680313
2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 158796437
2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615290
4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
3-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 154615185
2-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium (CID 154615260) is 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc2oc3cc(C)c(-c4cccc[n+]4C)cc3c2cc1C(C)C.
What is the InChIKey of 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The InChIKey is FBNOPIDAQMUAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O/c1-14(2)16-11-18-19-12-17(21-8-6-7-9-25(21)5)15(3)10-22(19)26-23(18)13-20(16)24-4/h6-14H,1-3,5H3/q+1.
What are the key properties of 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium has a molecular weight of 341.43 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).