4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

C31H32N+ — CID 140869146

IUPAC4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(c1)C(C)(C)c1ccccc1C2([2H])C
InChIInChI=1S/C31H32N/c1-20-11-7-8-12-24(20)30-18-27(21(2)19-32(30)6)23-15-16-26-22(3)25-13-9-10-14-28(25)31(4,5)29(26)17-23/h7-19,22H,1-6H3/q+1/i2D3,22D
InChIKeyXCOGKPQFNDFZRU-ARMHMLLFSA-N
MW422.63 g/mol
LogP7.25
Rot. Bonds3

About 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140869146) has the molecular formula C31H32N+ and a molecular weight of 422.63 g/mol. Its IUPAC name is 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID140869146
Molecular FormulaC31H32N+
Molecular Weight422.63 g/mol
Exact Mass422.28
IUPAC Name4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(c1)C(C)(C)c1ccccc1C2([2H])C
InChIInChI=1S/C31H32N/c1-20-11-7-8-12-24(20)30-18-27(21(2)19-32(30)6)23-15-16-26-22(3)25-13-9-10-14-28(25)31(4,5)29(26)17-23/h7-19,22H,1-6H3/q+1/i2D3,22D
InChIKeyXCOGKPQFNDFZRU-ARMHMLLFSA-N
XLogP7.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 57.25
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-(10,10-dimethylspiro[anthracene-9,1'-cyclopropane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140869215
4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140869287
4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160610617
1,5-dimethyl-2-(2-methylphenyl)-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium;4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(10,10-dimethylspiro[anthracene-9,1'-cyclopentane]-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(10,10-dimethylspiro[anthracene-9,1'-cyclopropane]-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 161126377
1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140899456
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158140445
1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140920522

Frequently Asked Questions

What is the IUPAC name of 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140869146) is 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1ccc2c(c1)C(C)(C)c1ccccc1C2([2H])C.
What is the InChIKey of 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is XCOGKPQFNDFZRU-ARMHMLLFSA-N. The full InChI is InChI=1S/C31H32N/c1-20-11-7-8-12-24(20)30-18-27(21(2)19-32(30)6)23-15-16-26-22(3)25-13-9-10-14-28(25)31(4,5)29(26)17-23/h7-19,22H,1-6H3/q+1/i2D3,22D.
What are the key properties of 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 422.63 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140869146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).