4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium

C102H123N8O2+5 — CID 162013561

IUPAC4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium
SMILESCc1ccc2c(c1C)-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1cccc(-c2c[n+](-c3c(C(C)C)cccc3C(C)C)cn2C)c1C.Cc1cccc(-c2coc(-c3ccccc3)[n+]2C)c1C.Cc1cccc(-c2coc[n+]2C)c1C.Cc1cccc(-n2cc(-c3c(C(C)C)cccc3C(C)C)c[n+]2C)c1C
InChIInChI=1S/C24H29N2.2C24H31N2.C18H18NO.C12H14NO/c1-16-13-14-20-21(17(16)2)26-22(24(5,6)23(20,3)4)19(15-25(26)7)18-11-9-8-10-12-18;1-16(2)21-11-9-12-22(17(3)4)24(21)20-14-25(7)26(15-20)23-13-8-10-18(5)19(23)6;1-16(2)20-11-9-12-21(17(3)4)24(20)26-14-23(25(7)15-26)22-13-8-10-18(5)19(22)6;1-13-8-7-11-16(14(13)2)17-12-20-18(19(17)3)15-9-5-4-6-10-15;1-9-5-4-6-11(10(9)2)12-7-14-8-13(12)3/h8-15H,1-7H3;2*8-17H,1-7H3;4-12H,1-3H3;4-8H,1-3H3/q5*+1
InChIKeyQKUMTDWJZIRFDT-UHFFFAOYSA-N
MW1493.16 g/mol
LogP23.26
Rot. Bonds12

About 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium

4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium (PubChem CID 162013561) has the molecular formula C102H123N8O2+5 and a molecular weight of 1493.16 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium
PubChem CID162013561
Molecular FormulaC102H123N8O2+5
Molecular Weight1493.16 g/mol
Exact Mass1491.97
IUPAC Name4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium
SMILESCc1ccc2c(c1C)-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1cccc(-c2c[n+](-c3c(C(C)C)cccc3C(C)C)cn2C)c1C.Cc1cccc(-c2coc(-c3ccccc3)[n+]2C)c1C.Cc1cccc(-c2coc[n+]2C)c1C.Cc1cccc(-n2cc(-c3c(C(C)C)cccc3C(C)C)c[n+]2C)c1C
InChIInChI=1S/C24H29N2.2C24H31N2.C18H18NO.C12H14NO/c1-16-13-14-20-21(17(16)2)26-22(24(5,6)23(20,3)4)19(15-25(26)7)18-11-9-8-10-12-18;1-16(2)21-11-9-12-22(17(3)4)24(21)20-14-25(7)26(15-20)23-13-8-10-18(5)19(23)6;1-16(2)20-11-9-12-21(17(3)4)24(20)26-14-23(25(7)15-26)22-13-8-10-18(5)19(22)6;1-13-8-7-11-16(14(13)2)17-12-20-18(19(17)3)15-9-5-4-6-10-15;1-9-5-4-6-11(10(9)2)12-7-14-8-13(12)3/h8-15H,1-7H3;2*8-17H,1-7H3;4-12H,1-3H3;4-8H,1-3H3/q5*+1
InChIKeyQKUMTDWJZIRFDT-UHFFFAOYSA-N
XLogP23.26
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms112
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.16
LogP ≤ 523.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium?
The IUPAC name of 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium (CID 162013561) is 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium?
The canonical SMILES for 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium is Cc1ccc2c(c1C)-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1cccc(-c2c[n+](-c3c(C(C)C)cccc3C(C)C)cn2C)c1C.Cc1cccc(-c2coc(-c3ccccc3)[n+]2C)c1C.Cc1cccc(-c2coc[n+]2C)c1C.Cc1cccc(-n2cc(-c3c(C(C)C)cccc3C(C)C)c[n+]2C)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium?
The InChIKey is QKUMTDWJZIRFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2.2C24H31N2.C18H18NO.C12H14NO/c1-16-13-14-20-21(17(16)2)26-22(24(5,6)23(20,3)4)19(15-25(26)7)18-11-9-8-10-12-18;1-16(2)21-11-9-12-22(17(3)4)24(21)20-14-25(7)26(15-20)23-13-8-10-18(5)19(23)6;1-16(2)20-11-9-12-21(17(3)4)24(20)26-14-23(25(7)15-26)22-13-8-10-18(5)19(22)6;1-13-8-7-11-16(14(13)2)17-12-20-18(19(17)3)15-9-5-4-6-10-15;1-9-5-4-6-11(10(9)2)12-7-14-8-13(12)3/h8-15H,1-7H3;2*8-17H,1-7H3;4-12H,1-3H3;4-8H,1-3H3/q5*+1.
What are the key properties of 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium?
4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 1493.16 g/mol, XLogP of 23.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-1-ium;1-(2,3-dimethylphenyl)-4-[2,6-di(propan-2-yl)phenyl]-2-methylpyrazol-2-ium;4-(2,3-dimethylphenyl)-3-methyl-1,3-oxazol-3-ium;4-(2,3-dimethylphenyl)-3-methyl-2-phenyl-1,3-oxazol-3-ium;1,4,4,5,5,8,9-heptamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 162013561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).