1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium

C32H38N+ — CID 161398966

IUPAC1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2Cc2ccccc2-3)[n+](C)cc1C1CCC2(CCCCC2)CC1
InChIInChI=1S/C32H38N/c1-22-11-12-27-26-10-6-5-9-25(26)20-28(27)31(22)30-19-23(2)29(21-33(30)3)24-13-17-32(18-14-24)15-7-4-8-16-32/h5-6,9-12,19,21,24H,4,7-8,13-18,20H2,1-3H3/q+1
InChIKeyHOYWEKDQJJWPTR-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.97
Rot. Bonds2

About 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium

1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium (PubChem CID 161398966) has the molecular formula C32H38N+ and a molecular weight of 436.66 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
PubChem CID161398966
Molecular FormulaC32H38N+
Molecular Weight436.66 g/mol
Exact Mass436.30
IUPAC Name1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2Cc2ccccc2-3)[n+](C)cc1C1CCC2(CCCCC2)CC1
InChIInChI=1S/C32H38N/c1-22-11-12-27-26-10-6-5-9-25(26)20-28(27)31(22)30-19-23(2)29(21-33(30)3)24-13-17-32(18-14-24)15-7-4-8-16-32/h5-6,9-12,19,21,24H,4,7-8,13-18,20H2,1-3H3/q+1
InChIKeyHOYWEKDQJJWPTR-UHFFFAOYSA-N
XLogP7.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium with MolForge

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Related Compounds

4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
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
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770
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
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161214626
2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
CID 158111506
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639
2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
CID 158397325

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium (CID 161398966) is 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2Cc2ccccc2-3)[n+](C)cc1C1CCC2(CCCCC2)CC1.
What is the InChIKey of 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium?
The InChIKey is HOYWEKDQJJWPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N/c1-22-11-12-27-26-10-6-5-9-25(26)20-28(27)31(22)30-19-23(2)29(21-33(30)3)24-13-17-32(18-14-24)15-7-4-8-16-32/h5-6,9-12,19,21,24H,4,7-8,13-18,20H2,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium?
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium has a molecular weight of 436.66 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium is sourced from PubChem (CID 161398966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).