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

C34H42N+ — CID 158870300

IUPAC4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2Cc2ccccc2-3)cc1C1CCC2(CC1)CCC(C)(C)CC2
InChIInChI=1S/C34H42N/c1-23-10-11-28-27-9-7-6-8-26(27)20-30(28)32(23)31-21-29(24(2)22-35(31)5)25-12-14-34(15-13-25)18-16-33(3,4)17-19-34/h6-11,21-22,25H,12-20H2,1-5H3/q+1
InChIKeyQIVSJEMARGMFHC-UHFFFAOYSA-N
MW464.72 g/mol
LogP8.61
Rot. Bonds2

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

4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium (PubChem CID 158870300) has the molecular formula C34H42N+ and a molecular weight of 464.72 g/mol. Its IUPAC name is 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
PubChem CID158870300
Molecular FormulaC34H42N+
Molecular Weight464.72 g/mol
Exact Mass464.33
IUPAC Name4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2Cc2ccccc2-3)cc1C1CCC2(CC1)CCC(C)(C)CC2
InChIInChI=1S/C34H42N/c1-23-10-11-28-27-9-7-6-8-26(27)20-30(28)32(23)31-21-29(24(2)22-35(31)5)25-12-14-34(15-13-25)18-16-33(3,4)17-19-34/h6-11,21-22,25H,12-20H2,1-5H3/q+1
InChIKeyQIVSJEMARGMFHC-UHFFFAOYSA-N
XLogP8.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 58.61
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-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
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
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770
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-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
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)-1,4-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
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
The IUPAC name of 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium (CID 158870300) is 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium.
What is the SMILES notation for 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
The canonical SMILES for 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2Cc2ccccc2-3)cc1C1CCC2(CC1)CCC(C)(C)CC2.
What is the InChIKey of 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
The InChIKey is QIVSJEMARGMFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N/c1-23-10-11-28-27-9-7-6-8-26(27)20-30(28)32(23)31-21-29(24(2)22-35(31)5)25-12-14-34(15-13-25)18-16-33(3,4)17-19-34/h6-11,21-22,25H,12-20H2,1-5H3/q+1.
What are the key properties of 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium?
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium has a molecular weight of 464.72 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium is sourced from PubChem (CID 158870300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).