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

C21H32I2N2O4 — CID 44578476

IUPAC[3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIInChI=1S/C21H30N2O4.2HI/c1-22(2,3)16-10-18(24)14-20(12-16)26-8-7-9-27-21-13-17(23(4,5)6)11-19(25)15-21;;/h10-15H,7-9H2,1-6H3;2*1H
InChIKeySAZKMBGTTWSMHZ-UHFFFAOYSA-N
MW630.30 g/mol
LogP-2.65
Rot. Bonds8

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

[3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide (PubChem CID 44578476) has the molecular formula C21H32I2N2O4 and a molecular weight of 630.30 g/mol. Its IUPAC name is [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide
PubChem CID44578476
Molecular FormulaC21H32I2N2O4
Molecular Weight630.30 g/mol
Exact Mass630.05
IUPAC Name[3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide
SMILESC[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-]
InChIInChI=1S/C21H30N2O4.2HI/c1-22(2,3)16-10-18(24)14-20(12-16)26-8-7-9-27-21-13-17(23(4,5)6)11-19(25)15-21;;/h10-15H,7-9H2,1-6H3;2*1H
InChIKeySAZKMBGTTWSMHZ-UHFFFAOYSA-N
XLogP-2.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.30
LogP ≤ 5-2.65
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-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide?
The IUPAC name of [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide (CID 44578476) is [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide.
What is the SMILES notation for [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide?
The canonical SMILES for [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide is C[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc([N+](C)(C)C)c2)c1.[I-].[I-].
What is the InChIKey of [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide?
The InChIKey is SAZKMBGTTWSMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.2HI/c1-22(2,3)16-10-18(24)14-20(12-16)26-8-7-9-27-21-13-17(23(4,5)6)11-19(25)15-21;;/h10-15H,7-9H2,1-6H3;2*1H.
What are the key properties of [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide?
[3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide has a molecular weight of 630.30 g/mol, XLogP of -2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium diiodide is sourced from PubChem (CID 44578476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).