1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid

C29H42N4O3S — CID 173234464

IUPAC1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
SMILESCCCCCCN1c2nc3ccccc3nc2N(CCCCCC)C1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H34N4.C7H8O3S/c1-4-6-8-12-16-25-18(3)26(17-13-9-7-5-2)22-21(25)23-19-14-10-11-15-20(19)24-22;1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyUZGYHFIDAUFRNA-UHFFFAOYSA-N
MW526.75 g/mol
LogP7.00
Rot. Bonds11

About 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid

1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid (PubChem CID 173234464) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
PubChem CID173234464
Molecular FormulaC29H42N4O3S
Molecular Weight526.75 g/mol
Exact Mass526.30
IUPAC Name1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
SMILESCCCCCCN1c2nc3ccccc3nc2N(CCCCCC)C1C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H34N4.C7H8O3S/c1-4-6-8-12-16-25-18(3)26(17-13-9-7-5-2)22-21(25)23-19-14-10-11-15-20(19)24-22;1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyUZGYHFIDAUFRNA-UHFFFAOYSA-N
XLogP7.00
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
The IUPAC name of 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid (CID 173234464) is 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
The canonical SMILES for 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid is CCCCCCN1c2nc3ccccc3nc2N(CCCCCC)C1C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
The InChIKey is UZGYHFIDAUFRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4.C7H8O3S/c1-4-6-8-12-16-25-18(3)26(17-13-9-7-5-2)22-21(25)23-19-14-10-11-15-20(19)24-22;1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid has a molecular weight of 526.75 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173234464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).