2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium

C23H21N2O+ — CID 154615428

IUPAC2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3c(C(C)C)cccc3c12
InChIInChI=1S/C23H21N2O/c1-14(2)16-9-8-10-17-21-19(26-23(16)17)13-15(3)20(22(21)24-4)18-11-6-7-12-25(18)5/h6-14H,1-3,5H3/q+1
InChIKeyJDASSLRFOMBWNQ-UHFFFAOYSA-N
MW341.43 g/mol
LogP6.06
Rot. Bonds2

About 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium

2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium (PubChem CID 154615428) has the molecular formula C23H21N2O+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
PubChem CID154615428
Molecular FormulaC23H21N2O+
Molecular Weight341.43 g/mol
Exact Mass341.16
IUPAC Name2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3c(C(C)C)cccc3c12
InChIInChI=1S/C23H21N2O/c1-14(2)16-9-8-10-17-21-19(26-23(16)17)13-15(3)20(22(21)24-4)18-11-6-7-12-25(18)5/h6-14H,1-3,5H3/q+1
InChIKeyJDASSLRFOMBWNQ-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'}

Analyze 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-(1-isocyano-3,8-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615251
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
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-(6-isocyano-3-methyl-1-phenyl-7-propan-2-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615636
2-[4-isocyano-2-methyl-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
CID 154616058
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615260

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium (CID 154615428) is 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2oc3c(C(C)C)cccc3c12.
What is the InChIKey of 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The InChIKey is JDASSLRFOMBWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O/c1-14(2)16-9-8-10-17-21-19(26-23(16)17)13-15(3)20(22(21)24-4)18-11-6-7-12-25(18)5/h6-14H,1-3,5H3/q+1.
What are the key properties of 2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?
2-(1-isocyano-3-methyl-6-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-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).