3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide

C47H44BINOP — CID 139078335

IUPAC3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide
SMILESO=C(CI)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C23H23INOP/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;24-19-23(26)25-17-10-18-27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-20H;1-9,11-16H,10,17-19H2/q-1;/p+1
InChIKeyDCLFNHAWRNUMEP-UHFFFAOYSA-O
MW807.57 g/mol
LogP6.99
Rot. Bonds12

About 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide

3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide (PubChem CID 139078335) has the molecular formula C47H44BINOP and a molecular weight of 807.57 g/mol. Its IUPAC name is 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide.

Molecular Properties

Compound Name3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide
PubChem CID139078335
Molecular FormulaC47H44BINOP
Molecular Weight807.57 g/mol
Exact Mass807.23
IUPAC Name3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide
SMILESO=C(CI)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C23H23INOP/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;24-19-23(26)25-17-10-18-27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-20H;1-9,11-16H,10,17-19H2/q-1;/p+1
InChIKeyDCLFNHAWRNUMEP-UHFFFAOYSA-O
XLogP6.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.57
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide?
The IUPAC name of 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide (CID 139078335) is 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide.
What is the SMILES notation for 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide?
The canonical SMILES for 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide is O=C(CI)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide?
The InChIKey is DCLFNHAWRNUMEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20B.C23H23INOP/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;24-19-23(26)25-17-10-18-27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-20H;1-9,11-16H,10,17-19H2/q-1;/p+1.
What are the key properties of 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide?
3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide has a molecular weight of 807.57 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodoacetyl)amino]propyl-triphenylphosphanium;tetraphenylboranuide is sourced from PubChem (CID 139078335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).