1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium

C25H28N+ — CID 160596176

IUPAC1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
SMILESCc1cc(C(C)C)c2c(c1-c1cccc[n+]1C)-c1ccccc1C2(C)C
InChIInChI=1S/C25H28N/c1-16(2)19-15-17(3)22(21-13-9-10-14-26(21)6)23-18-11-7-8-12-20(18)25(4,5)24(19)23/h7-16H,1-6H3/q+1
InChIKeyNOSVUOANODTVKS-UHFFFAOYSA-N
MW342.51 g/mol
LogP5.92
Rot. Bonds2

About 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium

1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium (PubChem CID 160596176) has the molecular formula C25H28N+ and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
PubChem CID160596176
Molecular FormulaC25H28N+
Molecular Weight342.51 g/mol
Exact Mass342.22
IUPAC Name1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
SMILESCc1cc(C(C)C)c2c(c1-c1cccc[n+]1C)-c1ccccc1C2(C)C
InChIInChI=1S/C25H28N/c1-16(2)19-15-17(3)22(21-13-9-10-14-26(21)6)23-18-11-7-8-12-20(18)25(4,5)24(19)23/h7-16H,1-6H3/q+1
InChIKeyNOSVUOANODTVKS-UHFFFAOYSA-N
XLogP5.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 55.92
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

1-methyl-2-(2,9,9-trimethyl-8-propan-2-ylfluoren-3-yl)pyridin-1-ium
CID 162062988
2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium
CID 157123369
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
2-(6-deuterio-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium
CID 162063362
1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
CID 59306168
1-methyl-2-(3,9,9-trimethyl-6-propan-2-ylfluoren-2-yl)pyridin-1-ium
CID 157243436
8-fluoro-2,9,9-trimethyl-1-(1-methylpyridin-1-ium-2-yl)fluorene-4-carbonitrile
CID 154615164
2-[2-(1,1-dideuterioethyl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium;2-(1-ethyl-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium;2-(2-ethyl-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium;1-methyl-2-[3,9,9-trimethyl-1-(trideuteriomethyl)fluoren-4-yl]pyridin-1-ium
CID 159792339
1,5-dimethyl-2-(3,6,9,9-tetramethylfluoren-4-yl)pyridin-1-ium;1,5-dimethyl-2-(3,7,9,9-tetramethylfluoren-4-yl)pyridin-1-ium;1,5-dimethyl-2-(3,8,9,9-tetramethylfluoren-4-yl)pyridin-1-ium;2-[3,9-dimethyl-9-(trideuteriomethyl)fluoren-4-yl]-1-methylpyridin-1-ium
CID 160561068
5-deuterio-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 161312540
1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 158916879
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium (CID 160596176) is 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium is Cc1cc(C(C)C)c2c(c1-c1cccc[n+]1C)-c1ccccc1C2(C)C.
What is the InChIKey of 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium?
The InChIKey is NOSVUOANODTVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N/c1-16(2)19-15-17(3)22(21-13-9-10-14-26(21)6)23-18-11-7-8-12-20(18)25(4,5)24(19)23/h7-16H,1-6H3/q+1.
What are the key properties of 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium?
1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium has a molecular weight of 342.51 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium is sourced from PubChem (CID 160596176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).