3,5-bis(6-azidohexoxy)benzoic acid

C19H28N6O4 — CID 177429182

IUPAC3,5-bis(6-azidohexoxy)benzoic acid
SMILES[N-]=[N+]=NCCCCCCOc1cc(OCCCCCCN=[N+]=[N-])cc(C(=O)O)c1
InChIInChI=1S/C19H28N6O4/c20-24-22-9-5-1-3-7-11-28-17-13-16(19(26)27)14-18(15-17)29-12-8-4-2-6-10-23-25-21/h13-15H,1-12H2,(H,26,27)
InChIKeyTZZBSAXNJHKKTP-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.88
Rot. Bonds17

About 3,5-bis(6-azidohexoxy)benzoic acid

3,5-bis(6-azidohexoxy)benzoic acid (PubChem CID 177429182) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3,5-bis(6-azidohexoxy)benzoic acid.

Molecular Properties

Compound Name3,5-bis(6-azidohexoxy)benzoic acid
PubChem CID177429182
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name3,5-bis(6-azidohexoxy)benzoic acid
SMILES[N-]=[N+]=NCCCCCCOc1cc(OCCCCCCN=[N+]=[N-])cc(C(=O)O)c1
InChIInChI=1S/C19H28N6O4/c20-24-22-9-5-1-3-7-11-28-17-13-16(19(26)27)14-18(15-17)29-12-8-4-2-6-10-23-25-21/h13-15H,1-12H2,(H,26,27)
InChIKeyTZZBSAXNJHKKTP-UHFFFAOYSA-N
XLogP5.88
TPSA153.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(6-azidohexoxy)benzoic acid?
The IUPAC name of 3,5-bis(6-azidohexoxy)benzoic acid (CID 177429182) is 3,5-bis(6-azidohexoxy)benzoic acid.
What is the SMILES notation for 3,5-bis(6-azidohexoxy)benzoic acid?
The canonical SMILES for 3,5-bis(6-azidohexoxy)benzoic acid is [N-]=[N+]=NCCCCCCOc1cc(OCCCCCCN=[N+]=[N-])cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(6-azidohexoxy)benzoic acid?
The InChIKey is TZZBSAXNJHKKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4/c20-24-22-9-5-1-3-7-11-28-17-13-16(19(26)27)14-18(15-17)29-12-8-4-2-6-10-23-25-21/h13-15H,1-12H2,(H,26,27).
What are the key properties of 3,5-bis(6-azidohexoxy)benzoic acid?
3,5-bis(6-azidohexoxy)benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 5.88, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(6-azidohexoxy)benzoic acid is sourced from PubChem (CID 177429182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).