2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid

C30H32F3N3O5 — CID 71459095

IUPAC2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCNCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N3O3.C2HF3O2/c29-12-5-15-30-13-3-4-14-31-19-20-8-10-23(11-9-20)34-27-18-26(32)24-16-21-6-1-2-7-22(21)17-25(24)28(27)33;3-2(4,5)1(6)7/h1-2,6-11,16-18,30-31H,3-5,12-15,19,29H2;(H,6,7)
InChIKeyNIKREXHRZDORJU-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.62
Rot. Bonds12

About 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid

2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71459095) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID71459095
Molecular FormulaC30H32F3N3O5
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCNCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N3O3.C2HF3O2/c29-12-5-15-30-13-3-4-14-31-19-20-8-10-23(11-9-20)34-27-18-26(32)24-16-21-6-1-2-7-22(21)17-25(24)28(27)33;3-2(4,5)1(6)7/h1-2,6-11,16-18,30-31H,3-5,12-15,19,29H2;(H,6,7)
InChIKeyNIKREXHRZDORJU-UHFFFAOYSA-N
XLogP4.62
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71459095) is 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCNCCCCNCc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NIKREXHRZDORJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3.C2HF3O2/c29-12-5-15-30-13-3-4-14-31-19-20-8-10-23(11-9-20)34-27-18-26(32)24-16-21-6-1-2-7-22(21)17-25(24)28(27)33;3-2(4,5)1(6)7/h1-2,6-11,16-18,30-31H,3-5,12-15,19,29H2;(H,6,7).
What are the key properties of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid?
2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 571.60 g/mol, XLogP of 4.62, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]anthracene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71459095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).