trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide

C22H34I2N2O2 — CID 44578514

IUPACtrimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide
SMILESC[N+](C)(C)c1cccc(OCCCCOc2cccc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIInChI=1S/C22H34N2O2.2HI/c1-23(2,3)19-11-9-13-21(17-19)25-15-7-8-16-26-22-14-10-12-20(18-22)24(4,5)6;;/h9-14,17-18H,7-8,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIZQBKMCYRLYOQK-UHFFFAOYSA-L
MW612.33 g/mol
LogP-1.67
Rot. Bonds9

About trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide

trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide (PubChem CID 44578514) has the molecular formula C22H34I2N2O2 and a molecular weight of 612.33 g/mol. Its IUPAC name is trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide
PubChem CID44578514
Molecular FormulaC22H34I2N2O2
Molecular Weight612.33 g/mol
Exact Mass612.07
IUPAC Nametrimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide
SMILESC[N+](C)(C)c1cccc(OCCCCOc2cccc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIInChI=1S/C22H34N2O2.2HI/c1-23(2,3)19-11-9-13-21(17-19)25-15-7-8-16-26-22-14-10-12-20(18-22)24(4,5)6;;/h9-14,17-18H,7-8,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIZQBKMCYRLYOQK-UHFFFAOYSA-L
XLogP-1.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.33
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide (CID 44578514) is trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide is C[N+](C)(C)c1cccc(OCCCCOc2cccc([N+](C)(C)C)c2)c1.[I-].[I-].
What is the InChIKey of trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide?
The InChIKey is IZQBKMCYRLYOQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N2O2.2HI/c1-23(2,3)19-11-9-13-21(17-19)25-15-7-8-16-26-22-14-10-12-20(18-22)24(4,5)6;;/h9-14,17-18H,7-8,15-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide?
trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide has a molecular weight of 612.33 g/mol, XLogP of -1.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[3-(trimethylazaniumyl)phenoxy]butoxy]phenyl]azanium diiodide is sourced from PubChem (CID 44578514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).