4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium

C33H34NO+ — CID 167357812

IUPAC4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C33H34NO/c1-20-12-13-23-25-17-27-24(22-10-8-9-11-26(22)33(27,5)6)18-29(25)35-31(23)30(20)28-16-21(14-15-34(28)7)19-32(2,3)4/h8-18H,19H2,1-7H3/q+1
InChIKeyISEVLQSIAFKFGL-UHFFFAOYSA-N
MW460.64 g/mol
LogP8.28
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium

4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium (PubChem CID 167357812) has the molecular formula C33H34NO+ and a molecular weight of 460.64 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
PubChem CID167357812
Molecular FormulaC33H34NO+
Molecular Weight460.64 g/mol
Exact Mass460.26
IUPAC Name4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1cc(CC(C)(C)C)cc[n+]1C
InChIInChI=1S/C33H34NO/c1-20-12-13-23-25-17-27-24(22-10-8-9-11-26(22)33(27,5)6)18-29(25)35-31(23)30(20)28-16-21(14-15-34(28)7)19-32(2,3)4/h8-18H,19H2,1-7H3/q+1
InChIKeyISEVLQSIAFKFGL-UHFFFAOYSA-N
XLogP8.28
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium with MolForge

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Related Compounds

2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
1-methyl-4-propan-2-yl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 155648800
4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
CID 159837594
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849172
2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 156661769
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 156661783
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
1,4-dimethyl-2-[3-methyl-11,11-bis(2-methylpropyl)fluoreno[3,2-b][1]benzofuran-4-yl]pyridin-1-ium
CID 155648722
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 155648941
2-[7,7-bis(2,2-dimethylpropyl)-3-methylfluoreno[2,3-b][1]benzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 156661791

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium (CID 167357812) is 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3cc4c(cc32)C(C)(C)c2ccccc2-4)c1-c1cc(CC(C)(C)C)cc[n+]1C.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?
The InChIKey is ISEVLQSIAFKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NO/c1-20-12-13-23-25-17-27-24(22-10-8-9-11-26(22)33(27,5)6)18-29(25)35-31(23)30(20)28-16-21(14-15-34(28)7)19-32(2,3)4/h8-18H,19H2,1-7H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium?
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium has a molecular weight of 460.64 g/mol, XLogP of 8.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 167357812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).