[1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium

C27H35N2O2P2+ — CID 71130903

IUPAC[1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium
SMILESCCC(N(C(C)C)[P+](=O)c1ccccc1)N(C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35N2O2P2/c1-6-27(28(22(2)3)32(30)24-16-10-7-11-17-24)29(23(4)5)33(31,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,27H,6H2,1-5H3/q+1
InChIKeyOOAFOFCNADVREH-UHFFFAOYSA-N
MW481.54 g/mol
LogP6.14
Rot. Bonds10

About [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium

[1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium (PubChem CID 71130903) has the molecular formula C27H35N2O2P2+ and a molecular weight of 481.54 g/mol. Its IUPAC name is [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium
PubChem CID71130903
Molecular FormulaC27H35N2O2P2+
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name[1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium
SMILESCCC(N(C(C)C)[P+](=O)c1ccccc1)N(C(C)C)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35N2O2P2/c1-6-27(28(22(2)3)32(30)24-16-10-7-11-17-24)29(23(4)5)33(31,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,27H,6H2,1-5H3/q+1
InChIKeyOOAFOFCNADVREH-UHFFFAOYSA-N
XLogP6.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium?
The IUPAC name of [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium (CID 71130903) is [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium.
What is the SMILES notation for [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium?
The canonical SMILES for [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium is CCC(N(C(C)C)[P+](=O)c1ccccc1)N(C(C)C)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium?
The InChIKey is OOAFOFCNADVREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O2P2/c1-6-27(28(22(2)3)32(30)24-16-10-7-11-17-24)29(23(4)5)33(31,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-23,27H,6H2,1-5H3/q+1.
What are the key properties of [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium?
[1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium has a molecular weight of 481.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[diphenylphosphoryl(propan-2-yl)amino]propyl-propan-2-ylamino]-oxo-phenylphosphanium is sourced from PubChem (CID 71130903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).