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

C26H23F2N4O2+ — CID 71592415

IUPAC2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C26H23F2N4O2/c27-20-11-10-19(23(28)14-20)15-30-16-29-31(17-30)12-2-1-3-13-32-25(33)21-8-4-6-18-7-5-9-22(24(18)21)26(32)34/h4-11,14,16-17H,1-3,12-13,15H2/q+1
InChIKeyRANCBIWXJWGZBE-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.12
Rot. Bonds8

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

2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 71592415) has the molecular formula C26H23F2N4O2+ and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID71592415
Molecular FormulaC26H23F2N4O2+
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C26H23F2N4O2/c27-20-11-10-19(23(28)14-20)15-30-16-29-31(17-30)12-2-1-3-13-32-25(33)21-8-4-6-18-7-5-9-22(24(18)21)26(32)34/h4-11,14,16-17H,1-3,12-13,15H2/q+1
InChIKeyRANCBIWXJWGZBE-UHFFFAOYSA-N
XLogP4.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.12
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 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (CID 71592415) is 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.
What is the InChIKey of 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is RANCBIWXJWGZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N4O2/c27-20-11-10-19(23(28)14-20)15-30-16-29-31(17-30)12-2-1-3-13-32-25(33)21-8-4-6-18-7-5-9-22(24(18)21)26(32)34/h4-11,14,16-17H,1-3,12-13,15H2/q+1.
What are the key properties of 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 461.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 71592415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).