4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium

C26H26NO3+ — CID 167317279

IUPAC4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium
SMILESCc1ccc2c3c(oc2c1-c1cc(CC(C)(C)C)cc[n+]1C)Oc1ccccc1O3
InChIInChI=1S/C26H26NO3/c1-16-10-11-18-23(30-25-24(18)28-20-8-6-7-9-21(20)29-25)22(16)19-14-17(12-13-27(19)5)15-26(2,3)4/h6-14H,15H2,1-5H3/q+1
InChIKeyVJJHYDBNCVDVKI-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.72
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium

4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium (PubChem CID 167317279) has the molecular formula C26H26NO3+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium
PubChem CID167317279
Molecular FormulaC26H26NO3+
Molecular Weight400.50 g/mol
Exact Mass400.19
IUPAC Name4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium
SMILESCc1ccc2c3c(oc2c1-c1cc(CC(C)(C)C)cc[n+]1C)Oc1ccccc1O3
InChIInChI=1S/C26H26NO3/c1-16-10-11-18-23(30-25-24(18)28-20-8-6-7-9-21(20)29-25)22(16)19-14-17(12-13-27(19)5)15-26(2,3)4/h6-14H,15H2,1-5H3/q+1
InChIKeyVJJHYDBNCVDVKI-UHFFFAOYSA-N
XLogP6.72
TPSA35.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-[4-(2-methylpropyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037766
2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 166038028
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium (CID 167317279) is 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium is Cc1ccc2c3c(oc2c1-c1cc(CC(C)(C)C)cc[n+]1C)Oc1ccccc1O3.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium?
The InChIKey is VJJHYDBNCVDVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26NO3/c1-16-10-11-18-23(30-25-24(18)28-20-8-6-7-9-21(20)29-25)22(16)19-14-17(12-13-27(19)5)15-26(2,3)4/h6-14H,15H2,1-5H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium?
4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium has a molecular weight of 400.50 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-methyl-2-(8-methyl-[1]benzofuro[3,2-b][1,4]benzodioxin-7-yl)pyridin-1-ium is sourced from PubChem (CID 167317279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).