4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide

C40H44I2N4O2S2 — CID 87506324

IUPAC4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
SMILESCC[n+]1c(/C=C/c2ccc(N(C)CCSSCCN(C)c3ccc(/C=C/c4oc5ccccc5[n+]4CC)cc3)cc2)oc2ccccc21.[I-].[I-]
InChIInChI=1S/C40H44N4O2S2.2HI/c1-5-43-35-11-7-9-13-37(35)45-39(43)25-19-31-15-21-33(22-16-31)41(3)27-29-47-48-30-28-42(4)34-23-17-32(18-24-34)20-26-40-44(6-2)36-12-8-10-14-38(36)46-40;;/h7-26H,5-6,27-30H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyFRSZQSIKSDYBLL-UHFFFAOYSA-L
MW930.76 g/mol
LogP3.10
Rot. Bonds15

About 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide

4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide (PubChem CID 87506324) has the molecular formula C40H44I2N4O2S2 and a molecular weight of 930.76 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide.

Molecular Properties

Compound Name4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
PubChem CID87506324
Molecular FormulaC40H44I2N4O2S2
Molecular Weight930.76 g/mol
Exact Mass930.10
IUPAC Name4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
SMILESCC[n+]1c(/C=C/c2ccc(N(C)CCSSCCN(C)c3ccc(/C=C/c4oc5ccccc5[n+]4CC)cc3)cc2)oc2ccccc21.[I-].[I-]
InChIInChI=1S/C40H44N4O2S2.2HI/c1-5-43-35-11-7-9-13-37(35)45-39(43)25-19-31-15-21-33(22-16-31)41(3)27-29-47-48-30-28-42(4)34-23-17-32(18-24-34)20-26-40-44(6-2)36-12-8-10-14-38(36)46-40;;/h7-26H,5-6,27-30H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyFRSZQSIKSDYBLL-UHFFFAOYSA-L
XLogP3.10
TPSA40.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500930.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide with MolForge

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Related Compounds

4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol
CID 87598806
3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
CID 13211917
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[3-[3-[4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]propyldisulfanyl]propyl]-N-methylaniline
CID 76595638
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 14121356
4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 23642838
4-[(E)-2-(1-ethyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline
CID 140586710
3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium
CID 123330591
N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-1,3-benzoxazol-3-yl]acetamide
CID 76577057
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 793039

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide?
The IUPAC name of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide (CID 87506324) is 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide.
What is the SMILES notation for 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide?
The canonical SMILES for 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide is CC[n+]1c(/C=C/c2ccc(N(C)CCSSCCN(C)c3ccc(/C=C/c4oc5ccccc5[n+]4CC)cc3)cc2)oc2ccccc21.[I-].[I-].
What is the InChIKey of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide?
The InChIKey is FRSZQSIKSDYBLL-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H44N4O2S2.2HI/c1-5-43-35-11-7-9-13-37(35)45-39(43)25-19-31-15-21-33(22-16-31)41(3)27-29-47-48-30-28-42(4)34-23-17-32(18-24-34)20-26-40-44(6-2)36-12-8-10-14-38(36)46-40;;/h7-26H,5-6,27-30H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide?
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide has a molecular weight of 930.76 g/mol, XLogP of 3.10, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide is sourced from PubChem (CID 87506324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).