1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid

C31H36N4O6S — CID 173428747

IUPAC1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
SMILESC=C(c1c(OC)cc(OC)cc1OC)C1N(CC)c2nc3ccccc3nc2N1CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H28N4O3.C7H8O3S/c1-7-27-22-23(26-18-12-10-9-11-17(18)25-22)28(8-2)24(27)15(3)21-19(30-5)13-16(29-4)14-20(21)31-6;1-6-2-4-7(5-3-6)11(8,9)10/h9-14,24H,3,7-8H2,1-2,4-6H3;2-5H,1H3,(H,8,9,10)
InChIKeyDPXNVMHDWQFEDG-UHFFFAOYSA-N
MW592.72 g/mol
LogP5.60
Rot. Bonds8

About 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid

1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid (PubChem CID 173428747) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
PubChem CID173428747
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
SMILESC=C(c1c(OC)cc(OC)cc1OC)C1N(CC)c2nc3ccccc3nc2N1CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H28N4O3.C7H8O3S/c1-7-27-22-23(26-18-12-10-9-11-17(18)25-22)28(8-2)24(27)15(3)21-19(30-5)13-16(29-4)14-20(21)31-6;1-6-2-4-7(5-3-6)11(8,9)10/h9-14,24H,3,7-8H2,1-2,4-6H3;2-5H,1H3,(H,8,9,10)
InChIKeyDPXNVMHDWQFEDG-UHFFFAOYSA-N
XLogP5.60
TPSA114.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexyl-2-methyl-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid
CID 173234464
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CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
CID 6330410
CID 6330410
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ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
CID 87433563
2-(4-methoxyphenyl)sulfonyl-4-methylquinoline
CID 71371296
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
4-methyl-N-(2,4,6-trimethoxyphenyl)benzenesulfonamide
CID 110778552
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
The IUPAC name of 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid (CID 173428747) is 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
The canonical SMILES for 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid is C=C(c1c(OC)cc(OC)cc1OC)C1N(CC)c2nc3ccccc3nc2N1CC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
The InChIKey is DPXNVMHDWQFEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.C7H8O3S/c1-7-27-22-23(26-18-12-10-9-11-17(18)25-22)28(8-2)24(27)15(3)21-19(30-5)13-16(29-4)14-20(21)31-6;1-6-2-4-7(5-3-6)11(8,9)10/h9-14,24H,3,7-8H2,1-2,4-6H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid?
1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid has a molecular weight of 592.72 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[1-(2,4,6-trimethoxyphenyl)ethenyl]-2H-imidazo[4,5-b]quinoxaline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173428747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).