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

C23H21BrF3N5O3 — CID 75123762

IUPAC4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide
SMILESNc1ccc(-c2ccc(OCc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)n[n+]1CCCC(=O)O.[Br-]
InChIInChI=1S/C23H20F3N5O3.BrH/c24-23(25,26)22(29-30-22)17-7-3-15(4-8-17)14-34-18-9-5-16(6-10-18)19-11-12-20(27)31(28-19)13-1-2-21(32)33;/h3-12,27H,1-2,13-14H2,(H,32,33);1H
InChIKeyDUIMXQRUMOIXBL-UHFFFAOYSA-N
MW552.35 g/mol
LogP1.25
Rot. Bonds9

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

4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide (PubChem CID 75123762) has the molecular formula C23H21BrF3N5O3 and a molecular weight of 552.35 g/mol. Its IUPAC name is 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide.

Molecular Properties

Compound Name4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide
PubChem CID75123762
Molecular FormulaC23H21BrF3N5O3
Molecular Weight552.35 g/mol
Exact Mass551.08
IUPAC Name4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide
SMILESNc1ccc(-c2ccc(OCc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)n[n+]1CCCC(=O)O.[Br-]
InChIInChI=1S/C23H20F3N5O3.BrH/c24-23(25,26)22(29-30-22)17-7-3-15(4-8-17)14-34-18-9-5-16(6-10-18)19-11-12-20(27)31(28-19)13-1-2-21(32)33;/h3-12,27H,1-2,13-14H2,(H,32,33);1H
InChIKeyDUIMXQRUMOIXBL-UHFFFAOYSA-N
XLogP1.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
The IUPAC name of 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide (CID 75123762) is 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide.
What is the SMILES notation for 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
The canonical SMILES for 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide is Nc1ccc(-c2ccc(OCc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2)n[n+]1CCCC(=O)O.[Br-].
What is the InChIKey of 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
The InChIKey is DUIMXQRUMOIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3.BrH/c24-23(25,26)22(29-30-22)17-7-3-15(4-8-17)14-34-18-9-5-16(6-10-18)19-11-12-20(27)31(28-19)13-1-2-21(32)33;/h3-12,27H,1-2,13-14H2,(H,32,33);1H.
What are the key properties of 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide?
4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide has a molecular weight of 552.35 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-3-[4-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]pyridazin-1-ium-1-yl]butanoic acid bromide is sourced from PubChem (CID 75123762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).