4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

C35H38N+ — CID 140869287

IUPAC4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-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)C1(CCCCC1)c1ccccc1C2(C)C
InChIInChI=1S/C35H38N/c1-24-13-7-8-14-27(24)33-22-28(25(2)23-36(33)5)26-17-18-30-32(21-26)35(19-11-6-12-20-35)31-16-10-9-15-29(31)34(30,3)4/h7-10,13-18,21-23H,6,11-12,19-20H2,1-5H3/q+1/i2D3
InChIKeyVYCYGIZGHGCHCE-BMSJAHLVSA-N
MW475.71 g/mol
LogP8.35
Rot. Bonds3

About 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 140869287) has the molecular formula C35H38N+ and a molecular weight of 475.71 g/mol. Its IUPAC name is 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID140869287
Molecular FormulaC35H38N+
Molecular Weight475.71 g/mol
Exact Mass475.32
IUPAC Name4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-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)C1(CCCCC1)c1ccccc1C2(C)C
InChIInChI=1S/C35H38N/c1-24-13-7-8-14-27(24)33-22-28(25(2)23-36(33)5)26-17-18-30-32(21-26)35(19-11-6-12-20-35)31-16-10-9-15-29(31)34(30,3)4/h7-10,13-18,21-23H,6,11-12,19-20H2,1-5H3/q+1/i2D3
InChIKeyVYCYGIZGHGCHCE-BMSJAHLVSA-N
XLogP8.35
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 58.35
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
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
4-(10-deuterio-9,9,10-trimethylanthracen-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140869146
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140899456
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
4-(5,5-dimethylspiro[benzo[b][1]benzosiline-10,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140869268
CID 159798348
CID 159798348
4-(6-cyclohexylnaphthalen-2-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140829936
4-[6-(4-cyclohexylphenyl)naphthalen-2-yl]-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830081
4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(8,8-dideuteriospiro[5,7-dihydronaphthalene-6,1'-cyclopentane]-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclohexane]-5-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,3-dideuteriospiro[1H-indene-2,1'-cyclopentane]-5-yl)-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 160965315
4-[4-[(4,4-dimethylcyclohexyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,4-dimethyl-5-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[4.5]decan-8-ylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(spiro[5.5]undecan-3-ylmethyl)phenyl]pyridin-1-ium
CID 161461602

Frequently Asked Questions

What is the IUPAC name of 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 140869287) is 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-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)C1(CCCCC1)c1ccccc1C2(C)C.
What is the InChIKey of 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is VYCYGIZGHGCHCE-BMSJAHLVSA-N. The full InChI is InChI=1S/C35H38N/c1-24-13-7-8-14-27(24)33-22-28(25(2)23-36(33)5)26-17-18-30-32(21-26)35(19-11-6-12-20-35)31-16-10-9-15-29(31)34(30,3)4/h7-10,13-18,21-23H,6,11-12,19-20H2,1-5H3/q+1/i2D3.
What are the key properties of 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?
4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 475.71 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 140869287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).