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

C15H28I2N2O — CID 10885669

IUPAC[2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide
SMILESCc1cc(C[N+](C)(C)C)c(O)c(C[N+](C)(C)C)c1.[I-].[I-]
InChIInChI=1S/C15H27N2O.2HI/c1-12-8-13(10-16(2,3)4)15(18)14(9-12)11-17(5,6)7;;/h8-9H,10-11H2,1-7H3;2*1H/q+1;;/p-1
InChIKeyKQXYZQCNBFWZQD-UHFFFAOYSA-M
MW506.21 g/mol
LogP-3.88
Rot. Bonds4

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

[2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide (PubChem CID 10885669) has the molecular formula C15H28I2N2O and a molecular weight of 506.21 g/mol. Its IUPAC name is [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide.

Molecular Properties

Compound Name[2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide
PubChem CID10885669
Molecular FormulaC15H28I2N2O
Molecular Weight506.21 g/mol
Exact Mass506.03
IUPAC Name[2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide
SMILESCc1cc(C[N+](C)(C)C)c(O)c(C[N+](C)(C)C)c1.[I-].[I-]
InChIInChI=1S/C15H27N2O.2HI/c1-12-8-13(10-16(2,3)4)15(18)14(9-12)11-17(5,6)7;;/h8-9H,10-11H2,1-7H3;2*1H/q+1;;/p-1
InChIKeyKQXYZQCNBFWZQD-UHFFFAOYSA-M
XLogP-3.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.21
LogP ≤ 5-3.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide?
The IUPAC name of [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide (CID 10885669) is [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide.
What is the SMILES notation for [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide?
The canonical SMILES for [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide is Cc1cc(C[N+](C)(C)C)c(O)c(C[N+](C)(C)C)c1.[I-].[I-].
What is the InChIKey of [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide?
The InChIKey is KQXYZQCNBFWZQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27N2O.2HI/c1-12-8-13(10-16(2,3)4)15(18)14(9-12)11-17(5,6)7;;/h8-9H,10-11H2,1-7H3;2*1H/q+1;;/p-1.
What are the key properties of [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide?
[2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide has a molecular weight of 506.21 g/mol, XLogP of -3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-methyl-3-[(trimethylazaniumyl)methyl]phenyl]methyl-trimethylazanium diiodide is sourced from PubChem (CID 10885669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).