4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide

C21H21BrN6O3 — CID 75123759

IUPAC4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide
SMILES[Br-].[N-]=[N+]=Nc1ccc(COc2ccc(-c3ccc(N)[n+](CCCC(=O)O)n3)cc2)cc1
InChIInChI=1S/C21H20N6O3.BrH/c22-20-12-11-19(25-27(20)13-1-2-21(28)29)16-5-9-18(10-6-16)30-14-15-3-7-17(8-4-15)24-26-23;/h3-12,22H,1-2,13-14H2,(H,28,29);1H
InChIKeyGCJZNBIFCSKOER-UHFFFAOYSA-N
MW485.34 g/mol
LogP1.01
Rot. Bonds9

About 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide

4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide (PubChem CID 75123759) has the molecular formula C21H21BrN6O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide.

Molecular Properties

Compound Name4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide
PubChem CID75123759
Molecular FormulaC21H21BrN6O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide
SMILES[Br-].[N-]=[N+]=Nc1ccc(COc2ccc(-c3ccc(N)[n+](CCCC(=O)O)n3)cc2)cc1
InChIInChI=1S/C21H20N6O3.BrH/c22-20-12-11-19(25-27(20)13-1-2-21(28)29)16-5-9-18(10-6-16)30-14-15-3-7-17(8-4-15)24-26-23;/h3-12,22H,1-2,13-14H2,(H,28,29);1H
InChIKeyGCJZNBIFCSKOER-UHFFFAOYSA-N
XLogP1.01
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
The IUPAC name of 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide (CID 75123759) is 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide.
What is the SMILES notation for 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
The canonical SMILES for 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide is [Br-].[N-]=[N+]=Nc1ccc(COc2ccc(-c3ccc(N)[n+](CCCC(=O)O)n3)cc2)cc1.
What is the InChIKey of 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
The InChIKey is GCJZNBIFCSKOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3.BrH/c22-20-12-11-19(25-27(20)13-1-2-21(28)29)16-5-9-18(10-6-16)30-14-15-3-7-17(8-4-15)24-26-23;/h3-12,22H,1-2,13-14H2,(H,28,29);1H.
What are the key properties of 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide has a molecular weight of 485.34 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-3-[4-[(4-azidophenyl)methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide is sourced from PubChem (CID 75123759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).