3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium

C68H70N3+3 — CID 161226783

IUPAC3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cccc(C)[n+]1C)C(C)(C)c1ccccc1-2.[2H]c1c([2H])c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c1[2H].[2H]c1ccc[n+](C)c1-c1cc2c(cc1C)-c1ccccc1C2(C)C
InChIInChI=1S/2C23H24N.C22H22N/c2*1-15-13-19-17-10-6-7-11-20(17)23(3,4)21(19)14-18(15)22-12-8-9-16(2)24(22)5;1-15-13-18-16-9-5-6-10-19(16)22(2,3)20(18)14-17(15)21-11-7-8-12-23(21)4/h2*6-14H,1-5H3;5-14H,1-4H3/q3*+1/i8D,9D,12D;;11D
InChIKeyDULGEPQPBJJMMN-GKSFAHJGSA-N
MW933.35 g/mol
LogP15.00
Rot. Bonds3

About 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium

3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium (PubChem CID 161226783) has the molecular formula C68H70N3+3 and a molecular weight of 933.35 g/mol. Its IUPAC name is 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
PubChem CID161226783
Molecular FormulaC68H70N3+3
Molecular Weight933.35 g/mol
Exact Mass932.58
IUPAC Name3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cccc(C)[n+]1C)C(C)(C)c1ccccc1-2.[2H]c1c([2H])c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c1[2H].[2H]c1ccc[n+](C)c1-c1cc2c(cc1C)-c1ccccc1C2(C)C
InChIInChI=1S/2C23H24N.C22H22N/c2*1-15-13-19-17-10-6-7-11-20(17)23(3,4)21(19)14-18(15)22-12-8-9-16(2)24(22)5;1-15-13-18-16-9-5-6-10-19(16)22(2,3)20(18)14-17(15)21-11-7-8-12-23(21)4/h2*6-14H,1-5H3;5-14H,1-4H3/q3*+1/i8D,9D,12D;;11D
InChIKeyDULGEPQPBJJMMN-GKSFAHJGSA-N
XLogP15.00
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.35
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium with MolForge

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Related Compounds

3,4,5-trideuterio-1,2-dimethyl-6-(2,9,9-trimethylfluoren-3-yl)pyridin-1-ium
CID 157161561
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
5-deuterio-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 161312540
1-methyl-2-(2,9,9-trimethyl-8-propan-2-ylfluoren-3-yl)pyridin-1-ium
CID 162062988
2-(6-deuterio-3,9,9-trimethylfluoren-4-yl)-1-methylpyridin-1-ium
CID 162063362
2,9,9,10-tetramethyl-3-(1-methylpyridin-1-ium-2-yl)acridine
CID 140839461
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316
3,9,9-trimethyl-2,7-bis(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782429
1-methyl-2-(3,3,6-trimethyl-1,2-dihydroinden-5-yl)pyridin-1-ium
CID 170685494
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
1-methyl-2-(3,9,9-trimethyl-1-propan-2-ylfluoren-4-yl)pyridin-1-ium
CID 160596176

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium?
The IUPAC name of 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium (CID 161226783) is 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium.
What is the SMILES notation for 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium?
The canonical SMILES for 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium is Cc1cc2c(cc1-c1cccc(C)[n+]1C)C(C)(C)c1ccccc1-2.[2H]c1c([2H])c(C)[n+](C)c(-c2cc3c(cc2C)-c2ccccc2C3(C)C)c1[2H].[2H]c1ccc[n+](C)c1-c1cc2c(cc1C)-c1ccccc1C2(C)C.
What is the InChIKey of 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium?
The InChIKey is DULGEPQPBJJMMN-GKSFAHJGSA-N. The full InChI is InChI=1S/2C23H24N.C22H22N/c2*1-15-13-19-17-10-6-7-11-20(17)23(3,4)21(19)14-18(15)22-12-8-9-16(2)24(22)5;1-15-13-18-16-9-5-6-10-19(16)22(2,3)20(18)14-17(15)21-11-7-8-12-23(21)4/h2*6-14H,1-5H3;5-14H,1-4H3/q3*+1/i8D,9D,12D;;11D.
What are the key properties of 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium?
3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium has a molecular weight of 933.35 g/mol, XLogP of 15.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-methyl-2-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium;3,4,5-trideuterio-1,2-dimethyl-6-(3,9,9-trimethylfluoren-2-yl)pyridin-1-ium is sourced from PubChem (CID 161226783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).