1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile

C24H23N2O+ — CID 170253625

IUPAC1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(C(C)C)cc(C)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C24H23N2O/c1-14(2)18-12-16(4)21-17-10-9-15(3)22(20-8-6-7-11-26(20)5)23(17)27-24(21)19(18)13-25/h6-12,14H,1-5H3/q+1
InChIKeyWZMOTKCPUXAABB-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.69
Rot. Bonds2

About 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile

1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile (PubChem CID 170253625) has the molecular formula C24H23N2O+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
PubChem CID170253625
Molecular FormulaC24H23N2O+
Molecular Weight355.46 g/mol
Exact Mass355.18
IUPAC Name1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
SMILESCc1ccc2c(oc3c(C#N)c(C(C)C)cc(C)c32)c1-c1cccc[n+]1C
InChIInChI=1S/C24H23N2O/c1-14(2)18-12-16(4)21-17-10-9-15(3)22(20-8-6-7-11-26(20)5)23(17)27-24(21)19(18)13-25/h6-12,14H,1-5H3/q+1
InChIKeyWZMOTKCPUXAABB-UHFFFAOYSA-N
XLogP5.69
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile
CID 170252370
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-9-propan-2-yldibenzofuran-4-carbonitrile
CID 170253621
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-propan-2-yl-[1]benzofuro[3,2-c]pyridine
CID 123821862
4-cyclohexyl-2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154616240
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-naphthalen-2-yl-2-trimethylgermyldibenzofuran-3-carbonitrile
CID 167357908
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
7-methyl-2-(2-methylpropyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252622

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile?
The IUPAC name of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile (CID 170253625) is 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile.
What is the SMILES notation for 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile?
The canonical SMILES for 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile is Cc1ccc2c(oc3c(C#N)c(C(C)C)cc(C)c32)c1-c1cccc[n+]1C.
What is the InChIKey of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile?
The InChIKey is WZMOTKCPUXAABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2O/c1-14(2)18-12-16(4)21-17-10-9-15(3)22(20-8-6-7-11-26(20)5)23(17)27-24(21)19(18)13-25/h6-12,14H,1-5H3/q+1.
What are the key properties of 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile?
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile has a molecular weight of 355.46 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-propan-2-yldibenzofuran-4-carbonitrile is sourced from PubChem (CID 170253625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).