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

C44H44I2N4O3 — CID 11607633

IUPAC1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide
SMILES[I-].[I-].c1ccc2c(C[n+]3ccn(CCOCCOCCOCCn4cc[n+](Cc5c6ccccc6cc6ccccc56)c4)c3)c3ccccc3cc2c1
InChIInChI=1S/C44H44N4O3.2HI/c1-5-13-39-35(9-1)29-36-10-2-6-14-40(36)43(39)31-47-19-17-45(33-47)21-23-49-25-27-51-28-26-50-24-22-46-18-20-48(34-46)32-44-41-15-7-3-11-37(41)30-38-12-4-8-16-42(38)44;;/h1-20,29-30,33-34H,21-28,31-32H2;2*1H/q+2;;/p-2
InChIKeyDNDRETBVSLSKAE-UHFFFAOYSA-L
MW930.67 g/mol
LogP1.33
Rot. Bonds16

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

1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide (PubChem CID 11607633) has the molecular formula C44H44I2N4O3 and a molecular weight of 930.67 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide
PubChem CID11607633
Molecular FormulaC44H44I2N4O3
Molecular Weight930.67 g/mol
Exact Mass930.15
IUPAC Name1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide
SMILES[I-].[I-].c1ccc2c(C[n+]3ccn(CCOCCOCCOCCn4cc[n+](Cc5c6ccccc6cc6ccccc56)c4)c3)c3ccccc3cc2c1
InChIInChI=1S/C44H44N4O3.2HI/c1-5-13-39-35(9-1)29-36-10-2-6-14-40(36)43(39)31-47-19-17-45(33-47)21-23-49-25-27-51-28-26-50-24-22-46-18-20-48(34-46)32-44-41-15-7-3-11-37(41)30-38-12-4-8-16-42(38)44;;/h1-20,29-30,33-34H,21-28,31-32H2;2*1H/q+2;;/p-2
InChIKeyDNDRETBVSLSKAE-UHFFFAOYSA-L
XLogP1.33
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500930.67
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-(anthracen-9-ylmethyl)pyridin-1-ium iodide
CID 11795076
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
CID 87189348
2-[[3-[[10-[[3-(pyridin-2-ylmethyl)imidazol-1-ium-1-yl]methyl]anthracen-9-yl]methyl]imidazol-3-ium-1-yl]methyl]pyridine
CID 102482449
4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
CID 102138076
9-(2-ethoxyethoxymethyl)anthracene
CID 22345017
1,3-bis(2-ethoxyethyl)imidazol-1-ium
CID 59112282
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol
CID 11420981
5-chloro-8-[2-[2-[2-(3-hexadecylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]quinoline chloride
CID 162325935
1-benzyl-3-heptylimidazol-1-ium
CID 87809088

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
The IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide (CID 11607633) is 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide is [I-].[I-].c1ccc2c(C[n+]3ccn(CCOCCOCCOCCn4cc[n+](Cc5c6ccccc6cc6ccccc56)c4)c3)c3ccccc3cc2c1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
The InChIKey is DNDRETBVSLSKAE-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H44N4O3.2HI/c1-5-13-39-35(9-1)29-36-10-2-6-14-40(36)43(39)31-47-19-17-45(33-47)21-23-49-25-27-51-28-26-50-24-22-46-18-20-48(34-46)32-44-41-15-7-3-11-37(41)30-38-12-4-8-16-42(38)44;;/h1-20,29-30,33-34H,21-28,31-32H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide has a molecular weight of 930.67 g/mol, XLogP of 1.33, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-3-[2-[2-[2-[2-[3-(anthracen-9-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide is sourced from PubChem (CID 11607633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).