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

C34H36I2N4O2 — CID 11542353

IUPAC1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide
SMILES[I-].[I-].c1ccc2c(C[n+]3ccn(CCOCCOCCn4cc[n+](Cc5cccc6ccccc56)c4)c3)cccc2c1
InChIInChI=1S/C34H36N4O2.2HI/c1-3-13-33-29(7-1)9-5-11-31(33)25-37-17-15-35(27-37)19-21-39-23-24-40-22-20-36-16-18-38(28-36)26-32-12-6-10-30-8-2-4-14-34(30)32;;/h1-18,27-28H,19-26H2;2*1H/q+2;;/p-2
InChIKeyXRPUUPYGKMTTQP-UHFFFAOYSA-L
MW786.50 g/mol
LogP-0.99
Rot. Bonds13

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

1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide (PubChem CID 11542353) has the molecular formula C34H36I2N4O2 and a molecular weight of 786.50 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide
PubChem CID11542353
Molecular FormulaC34H36I2N4O2
Molecular Weight786.50 g/mol
Exact Mass786.09
IUPAC Name1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide
SMILES[I-].[I-].c1ccc2c(C[n+]3ccn(CCOCCOCCn4cc[n+](Cc5cccc6ccccc56)c4)c3)cccc2c1
InChIInChI=1S/C34H36N4O2.2HI/c1-3-13-33-29(7-1)9-5-11-31(33)25-37-17-15-35(27-37)19-21-39-23-24-40-22-20-36-16-18-38(28-36)26-32-12-6-10-30-8-2-4-14-34(30)32;;/h1-18,27-28H,19-26H2;2*1H/q+2;;/p-2
InChIKeyXRPUUPYGKMTTQP-UHFFFAOYSA-L
XLogP-0.99
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.50
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide (CID 11542353) is 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide is [I-].[I-].c1ccc2c(C[n+]3ccn(CCOCCOCCn4cc[n+](Cc5cccc6ccccc56)c4)c3)cccc2c1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
The InChIKey is XRPUUPYGKMTTQP-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36N4O2.2HI/c1-3-13-33-29(7-1)9-5-11-31(33)25-37-17-15-35(27-37)19-21-39-23-24-40-22-20-36-16-18-38(28-36)26-32-12-6-10-30-8-2-4-14-34(30)32;;/h1-18,27-28H,19-26H2;2*1H/q+2;;/p-2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide?
1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide has a molecular weight of 786.50 g/mol, XLogP of -0.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-[2-[2-[2-[3-(naphthalen-1-ylmethyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium diiodide is sourced from PubChem (CID 11542353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).