7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate

C35H36Br2N2O2+2 — CID 123610427

IUPAC7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate
SMILESCOC(=O)C(C)C.Cc1cc(Br)cc(C)c1[N+]1=C2C(=[N+](c3c(C)cc(Br)cc3C)C1C)c1cccc3cccc2c13
InChIInChI=1S/C30H26Br2N2.C5H10O2/c1-16-12-22(31)13-17(2)27(16)33-20(5)34(28-18(3)14-23(32)15-19(28)4)30-25-11-7-9-21-8-6-10-24(26(21)25)29(30)33;1-4(2)5(6)7-3/h6-15,20H,1-5H3;4H,1-3H3/q+2;
InChIKeyRATKBZSABLHLPO-UHFFFAOYSA-N
MW676.49 g/mol
LogP9.05
Rot. Bonds3

About 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate

7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate (PubChem CID 123610427) has the molecular formula C35H36Br2N2O2+2 and a molecular weight of 676.49 g/mol. Its IUPAC name is 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate.

Molecular Properties

Compound Name7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate
PubChem CID123610427
Molecular FormulaC35H36Br2N2O2+2
Molecular Weight676.49 g/mol
Exact Mass674.11
IUPAC Name7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate
SMILESCOC(=O)C(C)C.Cc1cc(Br)cc(C)c1[N+]1=C2C(=[N+](c3c(C)cc(Br)cc3C)C1C)c1cccc3cccc2c13
InChIInChI=1S/C30H26Br2N2.C5H10O2/c1-16-12-22(31)13-17(2)27(16)33-20(5)34(28-18(3)14-23(32)15-19(28)4)30-25-11-7-9-21-8-6-10-24(26(21)25)29(30)33;1-4(2)5(6)7-3/h6-15,20H,1-5H3;4H,1-3H3/q+2;
InChIKeyRATKBZSABLHLPO-UHFFFAOYSA-N
XLogP9.05
TPSA32.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.49
LogP ≤ 59.05
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(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
The IUPAC name of 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate (CID 123610427) is 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate.
What is the SMILES notation for 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
The canonical SMILES for 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate is COC(=O)C(C)C.Cc1cc(Br)cc(C)c1[N+]1=C2C(=[N+](c3c(C)cc(Br)cc3C)C1C)c1cccc3cccc2c13.
What is the InChIKey of 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
The InChIKey is RATKBZSABLHLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Br2N2.C5H10O2/c1-16-12-22(31)13-17(2)27(16)33-20(5)34(28-18(3)14-23(32)15-19(28)4)30-25-11-7-9-21-8-6-10-24(26(21)25)29(30)33;1-4(2)5(6)7-3/h6-15,20H,1-5H3;4H,1-3H3/q+2;.
What are the key properties of 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate?
7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate has a molecular weight of 676.49 g/mol, XLogP of 9.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(4-bromo-2,6-dimethylphenyl)-8-methyl-8H-acenaphthyleno[1,2-d]imidazole-7,9-diium;methyl 2-methylpropanoate is sourced from PubChem (CID 123610427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).