8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine

C23H25N2+ — CID 159140771

IUPAC8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2cnccc2-3)cc1C([2H])(C)C
InChIInChI=1S/C23H25N2/c1-14(2)20-11-22(25(5)13-16(20)4)23-15(3)6-7-19-18-8-9-24-12-17(18)10-21(19)23/h6-9,11-14H,10H2,1-5H3/q+1/i4D3,14D
InChIKeyXSWRQUGGGYFADI-FTZWVGBKSA-N
MW333.49 g/mol
LogP4.88
Rot. Bonds3

About 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine

8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine (PubChem CID 159140771) has the molecular formula C23H25N2+ and a molecular weight of 333.49 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine.

Molecular Properties

Compound Name8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine
PubChem CID159140771
Molecular FormulaC23H25N2+
Molecular Weight333.49 g/mol
Exact Mass333.23
IUPAC Name8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2cnccc2-3)cc1C([2H])(C)C
InChIInChI=1S/C23H25N2/c1-14(2)20-11-22(25(5)13-16(20)4)23-15(3)6-7-19-18-8-9-24-12-17(18)10-21(19)23/h6-9,11-14H,10H2,1-5H3/q+1/i4D3,14D
InChIKeyXSWRQUGGGYFADI-FTZWVGBKSA-N
XLogP4.88
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
CID 158111506
4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158245259
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099
18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 156661778
2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 158886886
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;5-(2-deuteriopropan-2-yl)-17-propan-2-yl-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5,17-di(propan-2-yl)-6-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;2-ethyl-7-methyl-8-[1-methyl-4-propan-2-yl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158796741
2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
CID 158397325
6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
CID 162505898
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
6-(2,5-dimethylphenyl)-5-methyl-3,11-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159715529
18-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-10,17-dimethyl-10-(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 157069434

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine?
The IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine (CID 159140771) is 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine.
What is the SMILES notation for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine?
The canonical SMILES for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Cc2cnccc2-3)cc1C([2H])(C)C.
What is the InChIKey of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine?
The InChIKey is XSWRQUGGGYFADI-FTZWVGBKSA-N. The full InChI is InChI=1S/C23H25N2/c1-14(2)20-11-22(25(5)13-16(20)4)23-15(3)6-7-19-18-8-9-24-12-17(18)10-21(19)23/h6-9,11-14H,10H2,1-5H3/q+1/i4D3,14D.
What are the key properties of 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine?
8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine has a molecular weight of 333.49 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-indeno[2,1-c]pyridine is sourced from PubChem (CID 159140771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).