7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate

C39H46N2O2+2 — CID 123260120

IUPAC7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate
SMILESCCc1cccc(CC)c1[N+]1=C2C(=[N+](c3c(CC)cccc3CC)C1C)c1cccc3cccc2c13.COC(=O)C(C)C
InChIInChI=1S/C34H36N2.C5H10O2/c1-6-23-14-10-15-24(7-2)31(23)35-22(5)36(32-25(8-3)16-11-17-26(32)9-4)34-29-21-13-19-27-18-12-20-28(30(27)29)33(34)35;1-4(2)5(6)7-3/h10-22H,6-9H2,1-5H3;4H,1-3H3/q+2;
InChIKeyHEQXOHMNXMAMIX-UHFFFAOYSA-N
MW574.81 g/mol
LogP8.54
Rot. Bonds7

About 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate

7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate (PubChem CID 123260120) has the molecular formula C39H46N2O2+2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate.

Molecular Properties

Compound Name7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate
PubChem CID123260120
Molecular FormulaC39H46N2O2+2
Molecular Weight574.81 g/mol
Exact Mass574.35
IUPAC Name7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate
SMILESCCc1cccc(CC)c1[N+]1=C2C(=[N+](c3c(CC)cccc3CC)C1C)c1cccc3cccc2c13.COC(=O)C(C)C
InChIInChI=1S/C34H36N2.C5H10O2/c1-6-23-14-10-15-24(7-2)31(23)35-22(5)36(32-25(8-3)16-11-17-26(32)9-4)34-29-21-13-19-27-18-12-20-28(30(27)29)33(34)35;1-4(2)5(6)7-3/h10-22H,6-9H2,1-5H3;4H,1-3H3/q+2;
InChIKeyHEQXOHMNXMAMIX-UHFFFAOYSA-N
XLogP8.54
TPSA32.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
The IUPAC name of 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate (CID 123260120) is 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate.
What is the SMILES notation for 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
The canonical SMILES for 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate is CCc1cccc(CC)c1[N+]1=C2C(=[N+](c3c(CC)cccc3CC)C1C)c1cccc3cccc2c13.COC(=O)C(C)C.
What is the InChIKey of 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
The InChIKey is HEQXOHMNXMAMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2.C5H10O2/c1-6-23-14-10-15-24(7-2)31(23)35-22(5)36(32-25(8-3)16-11-17-26(32)9-4)34-29-21-13-19-27-18-12-20-28(30(27)29)33(34)35;1-4(2)5(6)7-3/h10-22H,6-9H2,1-5H3;4H,1-3H3/q+2;.
What are the key properties of 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate has a molecular weight of 574.81 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(2,6-diethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate is sourced from PubChem (CID 123260120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).