2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide

C28H26N6O4S2 — CID 2276300

IUPAC2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide
SMILESCCOc1ccc2nc(SCc3c(CSc4nc5ccc(OCC)cc5[nH]4)[n+](=O)c4ccccc4n3[O-])[nH]c2c1
InChIInChI=1S/C28H26N6O4S2/c1-3-37-17-9-11-19-21(13-17)31-27(29-19)39-15-25-26(34(36)24-8-6-5-7-23(24)33(25)35)16-40-28-30-20-12-10-18(38-4-2)14-22(20)32-28/h5-14H,3-4,15-16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyXTSOMBZWDDPGHU-UHFFFAOYSA-N
MW574.69 g/mol
LogP6.04
Rot. Bonds10

About 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide

2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide (PubChem CID 2276300) has the molecular formula C28H26N6O4S2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide
PubChem CID2276300
Molecular FormulaC28H26N6O4S2
Molecular Weight574.69 g/mol
Exact Mass574.15
IUPAC Name2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide
SMILESCCOc1ccc2nc(SCc3c(CSc4nc5ccc(OCC)cc5[nH]4)[n+](=O)c4ccccc4n3[O-])[nH]c2c1
InChIInChI=1S/C28H26N6O4S2/c1-3-37-17-9-11-19-21(13-17)31-27(29-19)39-15-25-26(34(36)24-8-6-5-7-23(24)33(25)35)16-40-28-30-20-12-10-18(38-4-2)14-22(20)32-28/h5-14H,3-4,15-16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyXTSOMBZWDDPGHU-UHFFFAOYSA-N
XLogP6.04
TPSA126.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
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6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
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CID 4816437
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106746902

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide?
The IUPAC name of 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide (CID 2276300) is 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide?
The canonical SMILES for 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide is CCOc1ccc2nc(SCc3c(CSc4nc5ccc(OCC)cc5[nH]4)[n+](=O)c4ccccc4n3[O-])[nH]c2c1.
What is the InChIKey of 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide?
The InChIKey is XTSOMBZWDDPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S2/c1-3-37-17-9-11-19-21(13-17)31-27(29-19)39-15-25-26(34(36)24-8-6-5-7-23(24)33(25)35)16-40-28-30-20-12-10-18(38-4-2)14-22(20)32-28/h5-14H,3-4,15-16H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide?
2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide has a molecular weight of 574.69 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxidoquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 2276300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).