2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium

C22H19N2O+ — CID 154616075

IUPAC2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cc(C)c(C)c[n+]2C)c(C)cc2c1oc1ccccc12
InChIInChI=1S/C22H19N2O/c1-13-11-18(24(5)12-15(13)3)20-14(2)10-17-16-8-6-7-9-19(16)25-22(17)21(20)23-4/h6-12H,1-3,5H3/q+1
InChIKeyOOOHWLMSTNTSEE-UHFFFAOYSA-N
MW327.41 g/mol
LogP5.55
Rot. Bonds1

About 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium

2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 154616075) has the molecular formula C22H19N2O+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
PubChem CID154616075
Molecular FormulaC22H19N2O+
Molecular Weight327.41 g/mol
Exact Mass327.15
IUPAC Name2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1c(-c2cc(C)c(C)c[n+]2C)c(C)cc2c1oc1ccccc12
InChIInChI=1S/C22H19N2O/c1-13-11-18(24(5)12-15(13)3)20-14(2)10-17-16-8-6-7-9-19(16)25-22(17)21(20)23-4/h6-12H,1-3,5H3/q+1
InChIKeyOOOHWLMSTNTSEE-UHFFFAOYSA-N
XLogP5.55
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.41
LogP ≤ 55.55
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-(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-8-(2-methylpropyl)dibenzofuran-3-yl]-1-methylpyridin-1-ium
CID 154616058
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
2-(8-isocyano-2-methyldibenzofuran-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 154615347
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane
CID 172542690
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647
2-(1-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615428
11-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 123841957
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium (CID 154616075) is 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium is [C-]#[N+]c1c(-c2cc(C)c(C)c[n+]2C)c(C)cc2c1oc1ccccc12.
What is the InChIKey of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium?
The InChIKey is OOOHWLMSTNTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O/c1-13-11-18(24(5)12-15(13)3)20-14(2)10-17-16-8-6-7-9-19(16)25-22(17)21(20)23-4/h6-12H,1-3,5H3/q+1.
What are the key properties of 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium?
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium has a molecular weight of 327.41 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-2-methyldibenzofuran-3-yl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 154616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).