[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide

C22H34I2N2O4 — CID 44578478

IUPAC[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIInChI=1S/C22H32N2O4.2HI/c1-23(2,3)17-11-19(25)15-21(13-17)27-9-7-8-10-28-22-14-18(24(4,5)6)12-20(26)16-22;;/h11-16H,7-10H2,1-6H3;2*1H
InChIKeyNNQQOIZVYPGQJL-UHFFFAOYSA-N
MW644.33 g/mol
LogP-2.26
Rot. Bonds9

About [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide

[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide (PubChem CID 44578478) has the molecular formula C22H34I2N2O4 and a molecular weight of 644.33 g/mol. Its IUPAC name is [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide
PubChem CID44578478
Molecular FormulaC22H34I2N2O4
Molecular Weight644.33 g/mol
Exact Mass644.06
IUPAC Name[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIInChI=1S/C22H32N2O4.2HI/c1-23(2,3)17-11-19(25)15-21(13-17)27-9-7-8-10-28-22-14-18(24(4,5)6)12-20(26)16-22;;/h11-16H,7-10H2,1-6H3;2*1H
InChIKeyNNQQOIZVYPGQJL-UHFFFAOYSA-N
XLogP-2.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.33
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide?
The IUPAC name of [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide (CID 44578478) is [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide.
What is the SMILES notation for [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide?
The canonical SMILES for [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide is C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-].
What is the InChIKey of [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide?
The InChIKey is NNQQOIZVYPGQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4.2HI/c1-23(2,3)17-11-19(25)15-21(13-17)27-9-7-8-10-28-22-14-18(24(4,5)6)12-20(26)16-22;;/h11-16H,7-10H2,1-6H3;2*1H.
What are the key properties of [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide?
[3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide has a molecular weight of 644.33 g/mol, XLogP of -2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]butoxy]phenyl]-trimethylazanium diiodide is sourced from PubChem (CID 44578478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).