6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide

C26H22Br2F2N4O2 — CID 56673282

IUPAC6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-]
InChIInChI=1S/C26H22BrF2N4O2.BrH/c27-22-10-9-21-24-19(22)5-4-6-20(24)25(34)33(26(21)35)12-3-1-2-11-32-16-31(15-30-32)14-17-7-8-18(28)13-23(17)29;/h4-10,13,15-16H,1-3,11-12,14H2;1H/q+1;/p-1
InChIKeyFZEODKDTHZLPIV-UHFFFAOYSA-M
MW620.29 g/mol
LogP1.88
Rot. Bonds8

About 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide

6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide (PubChem CID 56673282) has the molecular formula C26H22Br2F2N4O2 and a molecular weight of 620.29 g/mol. Its IUPAC name is 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide.

Molecular Properties

Compound Name6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
PubChem CID56673282
Molecular FormulaC26H22Br2F2N4O2
Molecular Weight620.29 g/mol
Exact Mass618.01
IUPAC Name6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-]
InChIInChI=1S/C26H22BrF2N4O2.BrH/c27-22-10-9-21-24-19(22)5-4-6-20(24)25(34)33(26(21)35)12-3-1-2-11-32-16-31(15-30-32)14-17-7-8-18(28)13-23(17)29;/h4-10,13,15-16H,1-3,11-12,14H2;1H/q+1;/p-1
InChIKeyFZEODKDTHZLPIV-UHFFFAOYSA-M
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide?
The IUPAC name of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide (CID 56673282) is 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide.
What is the SMILES notation for 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide?
The canonical SMILES for 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.[Br-].
What is the InChIKey of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide?
The InChIKey is FZEODKDTHZLPIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22BrF2N4O2.BrH/c27-22-10-9-21-24-19(22)5-4-6-20(24)25(34)33(26(21)35)12-3-1-2-11-32-16-31(15-30-32)14-17-7-8-18(28)13-23(17)29;/h4-10,13,15-16H,1-3,11-12,14H2;1H/q+1;/p-1.
What are the key properties of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide?
6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide has a molecular weight of 620.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide is sourced from PubChem (CID 56673282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).