3-[di(propan-2-yl)amino]propyl-triphenylphosphanium

C27H35NP+ — CID 71322716

IUPAC3-[di(propan-2-yl)amino]propyl-triphenylphosphanium
SMILESCC(C)N(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C27H35NP/c1-23(2)28(24(3)4)21-14-22-29(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23-24H,14,21-22H2,1-4H3/q+1
InChIKeyZJVVLPLTFUCPGO-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.49
Rot. Bonds9

About 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium

3-[di(propan-2-yl)amino]propyl-triphenylphosphanium (PubChem CID 71322716) has the molecular formula C27H35NP+ and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]propyl-triphenylphosphanium
PubChem CID71322716
Molecular FormulaC27H35NP+
Molecular Weight404.56 g/mol
Exact Mass404.25
IUPAC Name3-[di(propan-2-yl)amino]propyl-triphenylphosphanium
SMILESCC(C)N(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C27H35NP/c1-23(2)28(24(3)4)21-14-22-29(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23-24H,14,21-22H2,1-4H3/q+1
InChIKeyZJVVLPLTFUCPGO-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium?
The IUPAC name of 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium (CID 71322716) is 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium?
The canonical SMILES for 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium is CC(C)N(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium?
The InChIKey is ZJVVLPLTFUCPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NP/c1-23(2)28(24(3)4)21-14-22-29(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h5-13,15-20,23-24H,14,21-22H2,1-4H3/q+1.
What are the key properties of 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium?
3-[di(propan-2-yl)amino]propyl-triphenylphosphanium has a molecular weight of 404.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]propyl-triphenylphosphanium is sourced from PubChem (CID 71322716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).