3,5-diaminobenzoate;triethylazanium

C13H23N3O2 — CID 67542244

IUPAC3,5-diaminobenzoate;triethylazanium
SMILESCC[NH+](CC)CC.Nc1cc(N)cc(C(=O)[O-])c1
InChIInChI=1S/C7H8N2O2.C6H15N/c8-5-1-4(7(10)11)2-6(9)3-5;1-4-7(5-2)6-3/h1-3H,8-9H2,(H,10,11);4-6H2,1-3H3
InChIKeyDRMOAQPJAADKCP-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.85
Rot. Bonds4

About 3,5-diaminobenzoate;triethylazanium

3,5-diaminobenzoate;triethylazanium (PubChem CID 67542244) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3,5-diaminobenzoate;triethylazanium.

Molecular Properties

Compound Name3,5-diaminobenzoate;triethylazanium
PubChem CID67542244
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3,5-diaminobenzoate;triethylazanium
SMILESCC[NH+](CC)CC.Nc1cc(N)cc(C(=O)[O-])c1
InChIInChI=1S/C7H8N2O2.C6H15N/c8-5-1-4(7(10)11)2-6(9)3-5;1-4-7(5-2)6-3/h1-3H,8-9H2,(H,10,11);4-6H2,1-3H3
InChIKeyDRMOAQPJAADKCP-UHFFFAOYSA-N
XLogP-0.85
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diaminobenzoate;triethylazanium?
The IUPAC name of 3,5-diaminobenzoate;triethylazanium (CID 67542244) is 3,5-diaminobenzoate;triethylazanium.
What is the SMILES notation for 3,5-diaminobenzoate;triethylazanium?
The canonical SMILES for 3,5-diaminobenzoate;triethylazanium is CC[NH+](CC)CC.Nc1cc(N)cc(C(=O)[O-])c1.
What is the InChIKey of 3,5-diaminobenzoate;triethylazanium?
The InChIKey is DRMOAQPJAADKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C6H15N/c8-5-1-4(7(10)11)2-6(9)3-5;1-4-7(5-2)6-3/h1-3H,8-9H2,(H,10,11);4-6H2,1-3H3.
What are the key properties of 3,5-diaminobenzoate;triethylazanium?
3,5-diaminobenzoate;triethylazanium has a molecular weight of 253.35 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminobenzoate;triethylazanium is sourced from PubChem (CID 67542244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).