6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium

C16H18N+ — CID 140944399

IUPAC6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
SMILES[2H]C1([2H])Cc2cc[n+](C)c(-c3ccccc3C)c2C1
InChIInChI=1S/C16H18N/c1-12-6-3-4-8-14(12)16-15-9-5-7-13(15)10-11-17(16)2/h3-4,6,8,10-11H,5,7,9H2,1-2H3/q+1/i5D2
InChIKeyKVZLZLRZWBGWKC-BFWBPSQCSA-N
MW226.34 g/mol
LogP2.98
Rot. Bonds1

About 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium

6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium (PubChem CID 140944399) has the molecular formula C16H18N+ and a molecular weight of 226.34 g/mol. Its IUPAC name is 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium.

Molecular Properties

Compound Name6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
PubChem CID140944399
Molecular FormulaC16H18N+
Molecular Weight226.34 g/mol
Exact Mass226.16
IUPAC Name6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
SMILES[2H]C1([2H])Cc2cc[n+](C)c(-c3ccccc3C)c2C1
InChIInChI=1S/C16H18N/c1-12-6-3-4-8-14(12)16-15-9-5-7-13(15)10-11-17(16)2/h3-4,6,8,10-11H,5,7,9H2,1-2H3/q+1/i5D2
InChIKeyKVZLZLRZWBGWKC-BFWBPSQCSA-N
XLogP2.98
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.98
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

5,5-dideuterio-2-methyl-3-(2-methylphenyl)-6,7-dihydrocyclopenta[c]pyridin-2-ium;5,5-dideuterio-2-methyl-3-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;5,5,8,8-tetradeuterio-2-methyl-1-(2-methylphenyl)-6,7-dihydroisoquinolin-2-ium
CID 161363850
2-methyl-1-(2-methylphenyl)-5H-indeno[1,2-c]pyridin-2-ium
CID 59583170
5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
CID 162785540
2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 161077986
5,5,8,8-tetradeuterio-2-methyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6,7-dihydroisoquinolin-2-ium
CID 140737126
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561
5-methyl-4-(2-methylphenyl)-1a,7b-dihydro-1H-cyclopropa[f]isoquinolin-5-ium
CID 162269712
3-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881406
2-methyl-1-(4-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;2-methyl-3-(4-methyl-3-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium;2-methyl-1-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium;2-methyl-3-(4-methyl-3-pyridinyl)-5,6,7,8-tetrahydroisoquinolin-2-ium
CID 159117294
24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
CID 168811563
5-methyl-4-(2-methylphenyl)-1-phenylpyrrolo[3,2-c]pyridin-5-ium
CID 169055592

Frequently Asked Questions

What is the IUPAC name of 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium?
The IUPAC name of 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium (CID 140944399) is 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium.
What is the SMILES notation for 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium?
The canonical SMILES for 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium is [2H]C1([2H])Cc2cc[n+](C)c(-c3ccccc3C)c2C1.
What is the InChIKey of 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium?
The InChIKey is KVZLZLRZWBGWKC-BFWBPSQCSA-N. The full InChI is InChI=1S/C16H18N/c1-12-6-3-4-8-14(12)16-15-9-5-7-13(15)10-11-17(16)2/h3-4,6,8,10-11H,5,7,9H2,1-2H3/q+1/i5D2.
What are the key properties of 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium?
6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium has a molecular weight of 226.34 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dideuterio-2-methyl-1-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium is sourced from PubChem (CID 140944399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).