7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate

C21H21Cl2N3O3S — CID 90467560

IUPAC7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1c2cccn2c2cc(Cl)c(Cl)cc2[n+]1N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C12H10Cl2N3.C9H12O3S/c1-7-10-3-2-4-16(10)11-5-8(13)9(14)6-12(11)17(7)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-6H,15H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyJQZOSBBHUZZLCV-UHFFFAOYSA-M
MW466.39 g/mol
LogP4.22
Rot. Bonds1

About 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate

7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 90467560) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID90467560
Molecular FormulaC21H21Cl2N3O3S
Molecular Weight466.39 g/mol
Exact Mass465.07
IUPAC Name7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate
SMILESCc1c2cccn2c2cc(Cl)c(Cl)cc2[n+]1N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C12H10Cl2N3.C9H12O3S/c1-7-10-3-2-4-16(10)11-5-8(13)9(14)6-12(11)17(7)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-6H,15H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1
InChIKeyJQZOSBBHUZZLCV-UHFFFAOYSA-M
XLogP4.22
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate (CID 90467560) is 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate is Cc1c2cccn2c2cc(Cl)c(Cl)cc2[n+]1N.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is JQZOSBBHUZZLCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10Cl2N3.C9H12O3S/c1-7-10-3-2-4-16(10)11-5-8(13)9(14)6-12(11)17(7)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-6H,15H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate?
7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 466.39 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-methylpyrrolo[1,2-a]quinoxalin-5-ium-5-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 90467560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).