tris(N,N-diethylaniline);phosphoric acid

C30H48N3O4P — CID 170845545

IUPACtris(N,N-diethylaniline);phosphoric acid
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/3C10H15N.H3O4P/c3*1-3-11(4-2)10-8-6-5-7-9-10;1-5(2,3)4/h3*5-9H,3-4H2,1-2H3;(H3,1,2,3,4)
InChIKeyRALYAWFHNTWDAE-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.67
Rot. Bonds9

About tris(N,N-diethylaniline);phosphoric acid

tris(N,N-diethylaniline);phosphoric acid (PubChem CID 170845545) has the molecular formula C30H48N3O4P and a molecular weight of 545.71 g/mol. Its IUPAC name is tris(N,N-diethylaniline);phosphoric acid.

Molecular Properties

Compound Nametris(N,N-diethylaniline);phosphoric acid
PubChem CID170845545
Molecular FormulaC30H48N3O4P
Molecular Weight545.71 g/mol
Exact Mass545.34
IUPAC Nametris(N,N-diethylaniline);phosphoric acid
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O=P(O)(O)O
InChIInChI=1S/3C10H15N.H3O4P/c3*1-3-11(4-2)10-8-6-5-7-9-10;1-5(2,3)4/h3*5-9H,3-4H2,1-2H3;(H3,1,2,3,4)
InChIKeyRALYAWFHNTWDAE-UHFFFAOYSA-N
XLogP6.67
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(N,N-diethylaniline);phosphoric acid?
The IUPAC name of tris(N,N-diethylaniline);phosphoric acid (CID 170845545) is tris(N,N-diethylaniline);phosphoric acid.
What is the SMILES notation for tris(N,N-diethylaniline);phosphoric acid?
The canonical SMILES for tris(N,N-diethylaniline);phosphoric acid is CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O=P(O)(O)O.
What is the InChIKey of tris(N,N-diethylaniline);phosphoric acid?
The InChIKey is RALYAWFHNTWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15N.H3O4P/c3*1-3-11(4-2)10-8-6-5-7-9-10;1-5(2,3)4/h3*5-9H,3-4H2,1-2H3;(H3,1,2,3,4).
What are the key properties of tris(N,N-diethylaniline);phosphoric acid?
tris(N,N-diethylaniline);phosphoric acid has a molecular weight of 545.71 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diethylaniline);phosphoric acid is sourced from PubChem (CID 170845545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).