bis(N,N-diethylaniline);phosphoric acid

C20H39N2O12P3 — CID 170846108

IUPACbis(N,N-diethylaniline);phosphoric acid
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C10H15N.3H3O4P/c2*1-3-11(4-2)10-8-6-5-7-9-10;3*1-5(2,3)4/h2*5-9H,3-4H2,1-2H3;3*(H3,1,2,3,4)
InChIKeyYSRZSGUOTWODEP-UHFFFAOYSA-N
MW592.46 g/mol
LogP2.28
Rot. Bonds6

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

bis(N,N-diethylaniline);phosphoric acid (PubChem CID 170846108) has the molecular formula C20H39N2O12P3 and a molecular weight of 592.46 g/mol. Its IUPAC name is bis(N,N-diethylaniline);phosphoric acid.

Molecular Properties

Compound Namebis(N,N-diethylaniline);phosphoric acid
PubChem CID170846108
Molecular FormulaC20H39N2O12P3
Molecular Weight592.46 g/mol
Exact Mass592.17
IUPAC Namebis(N,N-diethylaniline);phosphoric acid
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C10H15N.3H3O4P/c2*1-3-11(4-2)10-8-6-5-7-9-10;3*1-5(2,3)4/h2*5-9H,3-4H2,1-2H3;3*(H3,1,2,3,4)
InChIKeyYSRZSGUOTWODEP-UHFFFAOYSA-N
XLogP2.28
TPSA239.76 Ų
H-Bond Donors9
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 52.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylaniline);phosphoric acid?
The IUPAC name of bis(N,N-diethylaniline);phosphoric acid (CID 170846108) is bis(N,N-diethylaniline);phosphoric acid.
What is the SMILES notation for bis(N,N-diethylaniline);phosphoric acid?
The canonical SMILES for bis(N,N-diethylaniline);phosphoric acid is CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of bis(N,N-diethylaniline);phosphoric acid?
The InChIKey is YSRZSGUOTWODEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15N.3H3O4P/c2*1-3-11(4-2)10-8-6-5-7-9-10;3*1-5(2,3)4/h2*5-9H,3-4H2,1-2H3;3*(H3,1,2,3,4).
What are the key properties of bis(N,N-diethylaniline);phosphoric acid?
bis(N,N-diethylaniline);phosphoric acid has a molecular weight of 592.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 9 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylaniline);phosphoric acid is sourced from PubChem (CID 170846108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).