(2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate

C24H34N2O6 — CID 44657047

IUPAC(2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate
SMILESC[NH+](CCCCCC[NH+](C)Cc1ccccc1O)Cc1ccccc1O.O=C([O-])C(=O)[O-]
InChIInChI=1S/C22H32N2O2.C2H2O4/c1-23(17-19-11-5-7-13-21(19)25)15-9-3-4-10-16-24(2)18-20-12-6-8-14-22(20)26;3-1(4)2(5)6/h5-8,11-14,25-26H,3-4,9-10,15-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWUFXRAKLHMSGDO-UHFFFAOYSA-N
MW446.54 g/mol
LogP-2.13
Rot. Bonds11

About (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate

(2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate (PubChem CID 44657047) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate.

Molecular Properties

Compound Name(2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate
PubChem CID44657047
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate
SMILESC[NH+](CCCCCC[NH+](C)Cc1ccccc1O)Cc1ccccc1O.O=C([O-])C(=O)[O-]
InChIInChI=1S/C22H32N2O2.C2H2O4/c1-23(17-19-11-5-7-13-21(19)25)15-9-3-4-10-16-24(2)18-20-12-6-8-14-22(20)26;3-1(4)2(5)6/h5-8,11-14,25-26H,3-4,9-10,15-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWUFXRAKLHMSGDO-UHFFFAOYSA-N
XLogP-2.13
TPSA129.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 118606746
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azane;bis(2-(2-hydroxyphenyl)acetic acid)
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bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
CID 173455266
benzyl-dodecyl-methylazanium hydroxide
CID 87456417
carbonic acid;bis(2-nonylphenol)
CID 69221300
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N-[(2-hydroxyphenyl)methyl]octadecanamide
CID 154122787
4-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42180573
1-[(2-hydroxyphenyl)methyl]-3-(2-oxopropyl)urea
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magnesium;2-ethylphenol;chloride
CID 173391731

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate?
The IUPAC name of (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate (CID 44657047) is (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate.
What is the SMILES notation for (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate?
The canonical SMILES for (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate is C[NH+](CCCCCC[NH+](C)Cc1ccccc1O)Cc1ccccc1O.O=C([O-])C(=O)[O-].
What is the InChIKey of (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate?
The InChIKey is WUFXRAKLHMSGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.C2H2O4/c1-23(17-19-11-5-7-13-21(19)25)15-9-3-4-10-16-24(2)18-20-12-6-8-14-22(20)26;3-1(4)2(5)6/h5-8,11-14,25-26H,3-4,9-10,15-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate?
(2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate has a molecular weight of 446.54 g/mol, XLogP of -2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)methyl-[6-[(2-hydroxyphenyl)methyl-methylazaniumyl]hexyl]-methylazanium;oxalate is sourced from PubChem (CID 44657047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).