6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate

C20H26N2O4 — CID 139686733

IUPAC6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate
SMILESO=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[NH3+]CCCCCC[NH3+]
InChIInChI=1S/C14H10O4.C6H16N2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;7-5-3-1-2-4-6-8/h1-8H,(H,15,16)(H,17,18);1-8H2
InChIKeyNFHBBAKMVRNGOR-UHFFFAOYSA-N
MW358.44 g/mol
LogP-0.89
Rot. Bonds8

About 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate

6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate (PubChem CID 139686733) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate.

Molecular Properties

Compound Name6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate
PubChem CID139686733
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate
SMILESO=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[NH3+]CCCCCC[NH3+]
InChIInChI=1S/C14H10O4.C6H16N2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;7-5-3-1-2-4-6-8/h1-8H,(H,15,16)(H,17,18);1-8H2
InChIKeyNFHBBAKMVRNGOR-UHFFFAOYSA-N
XLogP-0.89
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate?
The IUPAC name of 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate (CID 139686733) is 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate.
What is the SMILES notation for 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate?
The canonical SMILES for 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate is O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[NH3+]CCCCCC[NH3+].
What is the InChIKey of 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate?
The InChIKey is NFHBBAKMVRNGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C6H16N2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;7-5-3-1-2-4-6-8/h1-8H,(H,15,16)(H,17,18);1-8H2.
What are the key properties of 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate?
6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate has a molecular weight of 358.44 g/mol, XLogP of -0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumylhexylazanium;4-(4-carboxylatophenyl)benzoate is sourced from PubChem (CID 139686733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).