2-(2-azaniumylethylamino)ethylazanium;phthalate

C12H19N3O4 — CID 74765934

IUPAC2-(2-azaniumylethylamino)ethylazanium;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[NH3+]CCNCC[NH3+]
InChIInChI=1S/C8H6O4.C4H13N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);7H,1-6H2
InChIKeyBCNDGYLTSKCASH-UHFFFAOYSA-N
MW269.30 g/mol
LogP-4.53
Rot. Bonds6

About 2-(2-azaniumylethylamino)ethylazanium;phthalate

2-(2-azaniumylethylamino)ethylazanium;phthalate (PubChem CID 74765934) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2-azaniumylethylamino)ethylazanium;phthalate.

Molecular Properties

Compound Name2-(2-azaniumylethylamino)ethylazanium;phthalate
PubChem CID74765934
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(2-azaniumylethylamino)ethylazanium;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[NH3+]CCNCC[NH3+]
InChIInChI=1S/C8H6O4.C4H13N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);7H,1-6H2
InChIKeyBCNDGYLTSKCASH-UHFFFAOYSA-N
XLogP-4.53
TPSA147.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-4.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-Propanediamine, N1,N1-dimethyl-, benzoate (1:1)
CID 162786641
Diammonium phthalate
CID 6432521
Ethanol, 2,2'-iminobis-, benzoate (1:1)
CID 162738
Polyimidazoline, quaternized
CID 6455788
AG-G-59995
CID 12049480
Phthalate piperidinium salt
CID 15848823
Diethylammoniumbenzoat
CID 21902959
Tetraethylammonium phthalate
CID 21903096
Benzoic acid--N,N-diethylethanamine (1/1)
CID 21903624
Azanium;hydron;phthalate
CID 22608973
Piperazinium benzoate
CID 69594119
Triethylammonium terephthalate
CID 70273436

Frequently Asked Questions

What is the IUPAC name of 2-(2-azaniumylethylamino)ethylazanium;phthalate?
The IUPAC name of 2-(2-azaniumylethylamino)ethylazanium;phthalate (CID 74765934) is 2-(2-azaniumylethylamino)ethylazanium;phthalate.
What is the SMILES notation for 2-(2-azaniumylethylamino)ethylazanium;phthalate?
The canonical SMILES for 2-(2-azaniumylethylamino)ethylazanium;phthalate is O=C([O-])c1ccccc1C(=O)[O-].[NH3+]CCNCC[NH3+].
What is the InChIKey of 2-(2-azaniumylethylamino)ethylazanium;phthalate?
The InChIKey is BCNDGYLTSKCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H13N3/c9-7(10)5-3-1-2-4-6(5)8(11)12;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);7H,1-6H2.
What are the key properties of 2-(2-azaniumylethylamino)ethylazanium;phthalate?
2-(2-azaniumylethylamino)ethylazanium;phthalate has a molecular weight of 269.30 g/mol, XLogP of -4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaniumylethylamino)ethylazanium;phthalate is sourced from PubChem (CID 74765934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).