1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide

C28H32I2N4O2 — CID 139077363

IUPAC1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide
SMILESCCn1cc[n+](CCOc2c3ccccc3c(OCC[n+]3ccn(CC)c3)c3ccccc23)c1.[I-].[I-]
InChIInChI=1S/C28H32N4O2.2HI/c1-3-29-13-15-31(21-29)17-19-33-27-23-9-5-7-11-25(23)28(26-12-8-6-10-24(26)27)34-20-18-32-16-14-30(4-2)22-32;;/h5-16,21-22H,3-4,17-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyIOCFHGXCQRWRQV-UHFFFAOYSA-L
MW710.40 g/mol
LogP-1.62
Rot. Bonds10

About 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide

1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide (PubChem CID 139077363) has the molecular formula C28H32I2N4O2 and a molecular weight of 710.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide
PubChem CID139077363
Molecular FormulaC28H32I2N4O2
Molecular Weight710.40 g/mol
Exact Mass710.06
IUPAC Name1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide
SMILESCCn1cc[n+](CCOc2c3ccccc3c(OCC[n+]3ccn(CC)c3)c3ccccc23)c1.[I-].[I-]
InChIInChI=1S/C28H32N4O2.2HI/c1-3-29-13-15-31(21-29)17-19-33-27-23-9-5-7-11-25(23)28(26-12-8-6-10-24(26)27)34-20-18-32-16-14-30(4-2)22-32;;/h5-16,21-22H,3-4,17-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyIOCFHGXCQRWRQV-UHFFFAOYSA-L
XLogP-1.62
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.40
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide?
The IUPAC name of 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide (CID 139077363) is 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide.
What is the SMILES notation for 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide?
The canonical SMILES for 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide is CCn1cc[n+](CCOc2c3ccccc3c(OCC[n+]3ccn(CC)c3)c3ccccc23)c1.[I-].[I-].
What is the InChIKey of 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide?
The InChIKey is IOCFHGXCQRWRQV-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H32N4O2.2HI/c1-3-29-13-15-31(21-29)17-19-33-27-23-9-5-7-11-25(23)28(26-12-8-6-10-24(26)27)34-20-18-32-16-14-30(4-2)22-32;;/h5-16,21-22H,3-4,17-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide?
1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide has a molecular weight of 710.40 g/mol, XLogP of -1.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[10-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]anthracen-9-yl]oxyethyl]imidazol-3-ium diiodide is sourced from PubChem (CID 139077363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).