5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium

C96H112N4+4 — CID 158489866

IUPAC5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc3c4c(cccc4[n+]2C)C(C)(C)CC3(C)C)c1.Cc1cc(C)c(C)c(-c2cc3c4c(cccc4[n+]2C)CCC3)c1.[2H]C1([2H])C(C)(C)c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C1(C)C.[2H]C1([2H])c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/2C26H32N.2C22H24N/c2*1-16-12-17(2)18(3)19(13-16)23-14-21-24-20(10-9-11-22(24)27(23)8)25(4,5)15-26(21,6)7;2*1-14-11-15(2)16(3)19(12-14)21-13-18-9-5-7-17-8-6-10-20(22(17)18)23(21)4/h2*9-14H,15H2,1-8H3;2*6,8,10-13H,5,7,9H2,1-4H3/q4*+1/i15D2;;5D2,7D2,9D2;
InChIKeyKTEXJYGFEMAVAO-HWTPKDQFSA-N
MW1330.03 g/mol
LogP21.92
Rot. Bonds4

About 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium

5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium (PubChem CID 158489866) has the molecular formula C96H112N4+4 and a molecular weight of 1330.03 g/mol. Its IUPAC name is 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium.

Molecular Properties

Compound Name5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium
PubChem CID158489866
Molecular FormulaC96H112N4+4
Molecular Weight1330.03 g/mol
Exact Mass1328.94
IUPAC Name5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium
SMILESCc1cc(C)c(C)c(-c2cc3c4c(cccc4[n+]2C)C(C)(C)CC3(C)C)c1.Cc1cc(C)c(C)c(-c2cc3c4c(cccc4[n+]2C)CCC3)c1.[2H]C1([2H])C(C)(C)c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C1(C)C.[2H]C1([2H])c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/2C26H32N.2C22H24N/c2*1-16-12-17(2)18(3)19(13-16)23-14-21-24-20(10-9-11-22(24)27(23)8)25(4,5)15-26(21,6)7;2*1-14-11-15(2)16(3)19(12-14)21-13-18-9-5-7-17-8-6-10-20(22(17)18)23(21)4/h2*9-14H,15H2,1-8H3;2*6,8,10-13H,5,7,9H2,1-4H3/q4*+1/i15D2;;5D2,7D2,9D2;
InChIKeyKTEXJYGFEMAVAO-HWTPKDQFSA-N
XLogP21.92
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.03
LogP ≤ 521.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium with MolForge

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Related Compounds

4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium
CID 155642396
4-(4,4-dimethylcyclohexyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802297
5-isocyano-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166054780
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
5-(cyclopentylmethyl)-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 140802339
1,3,5,7,7-pentamethyl-6-(2,3,5-trimethylphenyl)indeno[2,1-c]quinolin-5-ium
CID 167354370
1,2,4-trimethyl-6-(2,3,5-trimethylphenyl)pyridin-1-ium
CID 164797263
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
4-(cyclopentylmethyl)-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501241
6-fluoro-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501250
8-methyl-3,4-dihydro-2H-chromene;1,2,3,5-tetramethylbenzene
CID 158337388
2-(2,5-dimethylphenyl)-1,7-dimethylquinolin-1-ium;2-(2,5-dimethylphenyl)-1,5,7-trimethylquinolin-1-ium;1,5-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,7-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium;1,5,7-trimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 157049607

Frequently Asked Questions

What is the IUPAC name of 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium?
The IUPAC name of 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium (CID 158489866) is 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium.
What is the SMILES notation for 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium?
The canonical SMILES for 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium is Cc1cc(C)c(C)c(-c2cc3c4c(cccc4[n+]2C)C(C)(C)CC3(C)C)c1.Cc1cc(C)c(C)c(-c2cc3c4c(cccc4[n+]2C)CCC3)c1.[2H]C1([2H])C(C)(C)c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C1(C)C.[2H]C1([2H])c2cccc3c2c(cc(-c2cc(C)cc(C)c2C)[n+]3C)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium?
The InChIKey is KTEXJYGFEMAVAO-HWTPKDQFSA-N. The full InChI is InChI=1S/2C26H32N.2C22H24N/c2*1-16-12-17(2)18(3)19(13-16)23-14-21-24-20(10-9-11-22(24)27(23)8)25(4,5)15-26(21,6)7;2*1-14-11-15(2)16(3)19(12-14)21-13-18-9-5-7-17-8-6-10-20(22(17)18)23(21)4/h2*9-14H,15H2,1-8H3;2*6,8,10-13H,5,7,9H2,1-4H3/q4*+1/i15D2;;5D2,7D2,9D2;.
What are the key properties of 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium?
5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium has a molecular weight of 1330.03 g/mol, XLogP of 21.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dideuterio-1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;4,4,5,5,6,6-hexadeuterio-1-methyl-2-(2,3,5-trimethylphenyl)benzo[de]quinolin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)-5,6-dihydro-4H-benzo[de]quinolin-1-ium;1,4,4,6,6-pentamethyl-2-(2,3,5-trimethylphenyl)-5H-benzo[de]quinolin-1-ium is sourced from PubChem (CID 158489866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).