4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium

C33H34N+ — CID 161281316

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)c3c(c4c2-c2ccccc2C4)-c2ccccc2C3)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C33H34N/c1-20-19-34(6)29(17-24(20)18-33(3,4)5)30-21(2)27-15-22-11-7-9-13-25(22)31(27)28-16-23-12-8-10-14-26(23)32(28)30/h7-14,17,19H,15-16,18H2,1-6H3/q+1/i1D3,18D2
InChIKeyWLDNOYUYZHIIIS-GAJUIYLVSA-N
MW449.67 g/mol
LogP7.53
Rot. Bonds3

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 161281316) has the molecular formula C33H34N+ and a molecular weight of 449.67 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID161281316
Molecular FormulaC33H34N+
Molecular Weight449.67 g/mol
Exact Mass449.30
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)c3c(c4c2-c2ccccc2C4)-c2ccccc2C3)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C33H34N/c1-20-19-34(6)29(17-24(20)18-33(3,4)5)30-21(2)27-15-22-11-7-9-13-25(22)31(27)28-16-23-12-8-10-14-26(23)32(28)30/h7-14,17,19H,15-16,18H2,1-6H3/q+1/i1D3,18D2
InChIKeyWLDNOYUYZHIIIS-GAJUIYLVSA-N
XLogP7.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.67
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 176822868
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225
5-(2-deuteriopropan-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 140920587
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,20,20-trimethyl-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 176823257
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157321770
4-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 159844844
1,4,5-trimethyl-2-(1-methyl-9H-fluoren-2-yl)pyridin-1-ium
CID 162171780
1,5-dimethyl-2-(1-methyl-4-phenyl-9H-fluoren-2-yl)-4-propan-2-ylpyridin-1-ium
CID 157464896
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 161281316) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)c3c(c4c2-c2ccccc2C4)-c2ccccc2C3)cc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is WLDNOYUYZHIIIS-GAJUIYLVSA-N. The full InChI is InChI=1S/C33H34N/c1-20-19-34(6)29(17-24(20)18-33(3,4)5)30-21(2)27-15-22-11-7-9-13-25(22)31(27)28-16-23-12-8-10-14-26(23)32(28)30/h7-14,17,19H,15-16,18H2,1-6H3/q+1/i1D3,18D2.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium?
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 449.67 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 161281316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).