2-azaniumylethylazanium;phthalate

C10H14N2O4 — CID 74765933

IUPAC2-azaniumylethylazanium;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[NH3+]CC[NH3+]
InChIInChI=1S/C8H6O4.C2H8N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);1-4H2
InChIKeyXQKALXBRQOSLBI-UHFFFAOYSA-N
MW226.23 g/mol
LogP-4.12
Rot. Bonds3

About 2-azaniumylethylazanium;phthalate

2-azaniumylethylazanium;phthalate (PubChem CID 74765933) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-azaniumylethylazanium;phthalate.

Molecular Properties

Compound Name2-azaniumylethylazanium;phthalate
PubChem CID74765933
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-azaniumylethylazanium;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[NH3+]CC[NH3+]
InChIInChI=1S/C8H6O4.C2H8N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);1-4H2
InChIKeyXQKALXBRQOSLBI-UHFFFAOYSA-N
XLogP-4.12
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-4.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phthalate
CID 181977
CID 18183610
CID 18183610
Ethanol, 2-amino-, benzoate (1:1)
CID 20343
Phthalic acid, dipotassium salt
CID 78125
Disodium phthalate
CID 85215
1,2-Benzenedicarboxylic acid, lead(2+) salt (1:1)
CID 85322
Lead, (1,2-benzenedicarboxylato(2-))dioxotri-
CID 90659577
Dibasic lead phthalate
CID 16684029
1,3-Propanediamine, N1,N1-dimethyl-, benzoate (1:1)
CID 162786641
Dilithium phthalate
CID 3014914
Diammonium phthalate
CID 6432521
2,4,3lambda2-Benzodioxaplumbepine-1,5-dione
CID 16693909

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethylazanium;phthalate?
The IUPAC name of 2-azaniumylethylazanium;phthalate (CID 74765933) is 2-azaniumylethylazanium;phthalate.
What is the SMILES notation for 2-azaniumylethylazanium;phthalate?
The canonical SMILES for 2-azaniumylethylazanium;phthalate is O=C([O-])c1ccccc1C(=O)[O-].[NH3+]CC[NH3+].
What is the InChIKey of 2-azaniumylethylazanium;phthalate?
The InChIKey is XQKALXBRQOSLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C2H8N2/c9-7(10)5-3-1-2-4-6(5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);1-4H2.
What are the key properties of 2-azaniumylethylazanium;phthalate?
2-azaniumylethylazanium;phthalate has a molecular weight of 226.23 g/mol, XLogP of -4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethylazanium;phthalate is sourced from PubChem (CID 74765933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).