4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline

C28H37N6O4P — CID 5086745

IUPAC4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline
SMILESCc1cc(P(=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C28H37N6O4P/c1-22-21-28(23(2)33(22)26-11-9-25(10-12-26)30(3)4)39(31-13-17-37-18-14-31,32-15-19-38-20-16-32)29-24-5-7-27(8-6-24)34(35)36/h5-12,21H,13-20H2,1-4H3
InChIKeyGGUDIUISKWDCFE-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.72
Rot. Bonds7

About 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline

4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline (PubChem CID 5086745) has the molecular formula C28H37N6O4P and a molecular weight of 552.62 g/mol. Its IUPAC name is 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline
PubChem CID5086745
Molecular FormulaC28H37N6O4P
Molecular Weight552.62 g/mol
Exact Mass552.26
IUPAC Name4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline
SMILESCc1cc(P(=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc(N(C)C)cc1
InChIInChI=1S/C28H37N6O4P/c1-22-21-28(23(2)33(22)26-11-9-25(10-12-26)30(3)4)39(31-13-17-37-18-14-31,32-15-19-38-20-16-32)29-24-5-7-27(8-6-24)34(35)36/h5-12,21H,13-20H2,1-4H3
InChIKeyGGUDIUISKWDCFE-UHFFFAOYSA-N
XLogP4.72
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline (CID 5086745) is 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline is Cc1cc(P(=Nc2ccc([N+](=O)[O-])cc2)(N2CCOCC2)N2CCOCC2)c(C)n1-c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline?
The InChIKey is GGUDIUISKWDCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N6O4P/c1-22-21-28(23(2)33(22)26-11-9-25(10-12-26)30(3)4)39(31-13-17-37-18-14-31,32-15-19-38-20-16-32)29-24-5-7-27(8-6-24)34(35)36/h5-12,21H,13-20H2,1-4H3.
What are the key properties of 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline?
4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline has a molecular weight of 552.62 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[dimorpholin-4-yl-(4-nitrophenyl)imino-lambda5-phosphanyl]-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 5086745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).