2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium

C25H28N+ — CID 157123369

IUPAC2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(C)c(-c3cccc[n+]3C)c1-2
InChIInChI=1S/C25H28N/c1-16(2)18-11-12-19-21(15-18)25(4,5)20-13-10-17(3)23(24(19)20)22-9-7-8-14-26(22)6/h7-16H,1-6H3/q+1/i16D
InChIKeyUCEYSTDAPGGWAI-QNLPYAOMSA-N
MW343.51 g/mol
LogP5.92
Rot. Bonds2

About 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium

2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium (PubChem CID 157123369) has the molecular formula C25H28N+ and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium
PubChem CID157123369
Molecular FormulaC25H28N+
Molecular Weight343.51 g/mol
Exact Mass343.23
IUPAC Name2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(C)c(-c3cccc[n+]3C)c1-2
InChIInChI=1S/C25H28N/c1-16(2)18-11-12-19-21(15-18)25(4,5)20-13-10-17(3)23(24(19)20)22-9-7-8-14-26(22)6/h7-16H,1-6H3/q+1/i16D
InChIKeyUCEYSTDAPGGWAI-QNLPYAOMSA-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 ≤ 500343.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-(6-deuterio-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium
CID 162063362
1-methyl-2-(3,9,9-trimethyl-6-propan-2-ylfluoren-2-yl)pyridin-1-ium
CID 157243436
1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
CID 160596176
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
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
1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 158916879
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 158988048
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
1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
CID 140839454
18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-9,9-bis(trideuteriomethyl)-20-oxa-7-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648844
4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
CID 159837594
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium (CID 157123369) is 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium is [2H]C(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(C)c(-c3cccc[n+]3C)c1-2.
What is the InChIKey of 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium?
The InChIKey is UCEYSTDAPGGWAI-QNLPYAOMSA-N. The full InChI is InChI=1S/C25H28N/c1-16(2)18-11-12-19-21(15-18)25(4,5)20-13-10-17(3)23(24(19)20)22-9-7-8-14-26(22)6/h7-16H,1-6H3/q+1/i16D.
What are the key properties of 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium?
2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium has a molecular weight of 343.51 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 2-[7-(2-deuteriopropan-2-yl)-3,9,9-trimethylfluoren-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 157123369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).