1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate

C29H40N4O3S — CID 19591788

IUPAC1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate
SMILESCCCCCCn1c(C)[n+](CCCCCC)c2nc3ccccc3nc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H33N4.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/h10-11,14-15H,4-9,12-13,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySZXCUKOZPMHQIW-UHFFFAOYSA-M
MW524.73 g/mol
LogP6.24
Rot. Bonds11

About 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate

1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate (PubChem CID 19591788) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate
PubChem CID19591788
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate
SMILESCCCCCCn1c(C)[n+](CCCCCC)c2nc3ccccc3nc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H33N4.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/h10-11,14-15H,4-9,12-13,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeySZXCUKOZPMHQIW-UHFFFAOYSA-M
XLogP6.24
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate (CID 19591788) is 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate is CCCCCCn1c(C)[n+](CCCCCC)c2nc3ccccc3nc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate?
The InChIKey is SZXCUKOZPMHQIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H33N4.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/h10-11,14-15H,4-9,12-13,16-17H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate?
1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate has a molecular weight of 524.73 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-2-methylimidazo[4,5-b]quinoxalin-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 19591788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).