2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium

C27H32N+ — CID 158111506

IUPAC2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
SMILESCc1cccc2c1Cc1c-2ccc(C)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C
InChIInChI=1S/C27H32N/c1-16(2)22-14-26(28(7)15-25(22)17(3)4)27-19(6)11-12-21-20-10-8-9-18(5)23(20)13-24(21)27/h8-12,14-17H,13H2,1-7H3/q+1
InChIKeySPSRVXMIRZFDIW-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.61
Rot. Bonds3

About 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium

2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium (PubChem CID 158111506) has the molecular formula C27H32N+ and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
PubChem CID158111506
Molecular FormulaC27H32N+
Molecular Weight370.56 g/mol
Exact Mass370.25
IUPAC Name2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
SMILESCc1cccc2c1Cc1c-2ccc(C)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C
InChIInChI=1S/C27H32N/c1-16(2)22-14-26(28(7)15-25(22)17(3)4)27-19(6)11-12-21-20-10-8-9-18(5)23(20)13-24(21)27/h8-12,14-17H,13H2,1-7H3/q+1
InChIKeySPSRVXMIRZFDIW-UHFFFAOYSA-N
XLogP6.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.61
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

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium
CID 158409899
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine
CID 159140771
3,26-dimethyl-26-azoniahexacyclo[21.3.1.118,22.02,7.06,10.09,14]octacosa-1(26),2,4,6,9(14),10,12,18(28),19,21,23(27),24-dodecaene
CID 147014653
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639
2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 158886886
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
1,4,11,11-tetramethyl-5-(2,4,8-trimethyl-9H-fluoren-1-yl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158825496
1,8-di(propan-2-yl)-9H-fluorene
CID 160592533

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium?
The IUPAC name of 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium (CID 158111506) is 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium.
What is the SMILES notation for 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium?
The canonical SMILES for 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium is Cc1cccc2c1Cc1c-2ccc(C)c1-c1cc(C(C)C)c(C(C)C)c[n+]1C.
What is the InChIKey of 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium?
The InChIKey is SPSRVXMIRZFDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N/c1-16(2)22-14-26(28(7)15-25(22)17(3)4)27-19(6)11-12-21-20-10-8-9-18(5)23(20)13-24(21)27/h8-12,14-17H,13H2,1-7H3/q+1.
What are the key properties of 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium?
2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium has a molecular weight of 370.56 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium is sourced from PubChem (CID 158111506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).