2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium

C27H32N+ — CID 158397325

IUPAC2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2Cc2ccc(CC(C)(C)C)cc2-3)[n+](C)cc1C
InChIInChI=1S/C27H32N/c1-17-8-11-22-23-13-20(15-27(4,5)6)9-10-21(23)14-24(22)26(17)25-12-18(2)19(3)16-28(25)7/h8-13,16H,14-15H2,1-7H3/q+1
InChIKeyJGQVDQMJNBSYHV-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.26
Rot. Bonds2

About 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium

2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium (PubChem CID 158397325) has the molecular formula C27H32N+ and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
PubChem CID158397325
Molecular FormulaC27H32N+
Molecular Weight370.56 g/mol
Exact Mass370.25
IUPAC Name2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2Cc2ccc(CC(C)(C)C)cc2-3)[n+](C)cc1C
InChIInChI=1S/C27H32N/c1-17-8-11-22-23-13-20(15-27(4,5)6)9-10-21(23)14-24(22)26(17)25-12-18(2)19(3)16-28(25)7/h8-13,16H,14-15H2,1-7H3/q+1
InChIKeyJGQVDQMJNBSYHV-UHFFFAOYSA-N
XLogP6.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,5-dimethylpyridin-1-ium;4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;2-(2,4-dimethyl-9H-fluoren-1-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium;4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 162246194
2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 158886886
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
2-(2,8-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methyl-9H-fluoren-1-yl)-5-phenylpyridin-1-ium;5-methyl-4-(2-methyl-9H-fluoren-1-yl)-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;1,4,5-trimethyl-2-(2,4,6-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160962993
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
2-(4-cyclohexyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(5-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(6-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(7-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 159841272
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium?
The IUPAC name of 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium (CID 158397325) is 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium.
What is the SMILES notation for 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium?
The canonical SMILES for 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2Cc2ccc(CC(C)(C)C)cc2-3)[n+](C)cc1C.
What is the InChIKey of 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium?
The InChIKey is JGQVDQMJNBSYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N/c1-17-8-11-22-23-13-20(15-27(4,5)6)9-10-21(23)14-24(22)26(17)25-12-18(2)19(3)16-28(25)7/h8-13,16H,14-15H2,1-7H3/q+1.
What are the key properties of 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium?
2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium has a molecular weight of 370.56 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 158397325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).