[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide

C20H30IN2O2+ — CID 11503471

IUPAC[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1cc(-c2ccc(O)c(C[N+](C)(C)C)c2)ccc1O.[I-]
InChIInChI=1S/C20H28N2O2.HI/c1-21(2,3)13-17-11-15(7-9-19(17)23)16-8-10-20(24)18(12-16)14-22(4,5)6;/h7-12H,13-14H2,1-6H3;1H/p+1
InChIKeyUPSORWVEIGNHJY-UHFFFAOYSA-O
MW457.38 g/mol
LogP0.18
Rot. Bonds5

About [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide

[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide (PubChem CID 11503471) has the molecular formula C20H30IN2O2+ and a molecular weight of 457.38 g/mol. Its IUPAC name is [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
PubChem CID11503471
Molecular FormulaC20H30IN2O2+
Molecular Weight457.38 g/mol
Exact Mass457.13
IUPAC Name[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)Cc1cc(-c2ccc(O)c(C[N+](C)(C)C)c2)ccc1O.[I-]
InChIInChI=1S/C20H28N2O2.HI/c1-21(2,3)13-17-11-15(7-9-19(17)23)16-8-10-20(24)18(12-16)14-22(4,5)6;/h7-12H,13-14H2,1-6H3;1H/p+1
InChIKeyUPSORWVEIGNHJY-UHFFFAOYSA-O
XLogP0.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide?
The IUPAC name of [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide (CID 11503471) is [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide?
The canonical SMILES for [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide is C[N+](C)(C)Cc1cc(-c2ccc(O)c(C[N+](C)(C)C)c2)ccc1O.[I-].
What is the InChIKey of [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide?
The InChIKey is UPSORWVEIGNHJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O2.HI/c1-21(2,3)13-17-11-15(7-9-19(17)23)16-8-10-20(24)18(12-16)14-22(4,5)6;/h7-12H,13-14H2,1-6H3;1H/p+1.
What are the key properties of [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide?
[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide has a molecular weight of 457.38 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 11503471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).