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

C15H18BrN3O3 — CID 6419304

IUPAC4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide
SMILESCOc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1.[Br-]
InChIInChI=1S/C15H17N3O3.BrH/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20;/h4-9,16H,2-3,10H2,1H3,(H,19,20);1H
InChIKeyGFZHNFOGCMEYTA-UHFFFAOYSA-N
MW368.23 g/mol
LogP-1.50
Rot. Bonds6

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

4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide (PubChem CID 6419304) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide.

Molecular Properties

Compound Name4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide
PubChem CID6419304
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide
SMILESCOc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1.[Br-]
InChIInChI=1S/C15H17N3O3.BrH/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20;/h4-9,16H,2-3,10H2,1H3,(H,19,20);1H
InChIKeyGFZHNFOGCMEYTA-UHFFFAOYSA-N
XLogP-1.50
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide?
The IUPAC name of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide (CID 6419304) is 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide.
What is the SMILES notation for 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide?
The canonical SMILES for 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide is COc1ccc(-c2ccc(N)[n+](CCCC(=O)O)n2)cc1.[Br-].
What is the InChIKey of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide?
The InChIKey is GFZHNFOGCMEYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.BrH/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20;/h4-9,16H,2-3,10H2,1H3,(H,19,20);1H.
What are the key properties of 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide?
4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide has a molecular weight of 368.23 g/mol, XLogP of -1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-3-(4-methoxyphenyl)pyridazin-1-ium-1-yl]butanoic acid bromide is sourced from PubChem (CID 6419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).