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

C26H30F3N3O5 — CID 71462604

IUPAC2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O3.C2HF3O2/c25-12-5-15-26-13-3-4-14-27-17-18-8-10-19(11-9-18)30-23-16-22(28)20-6-1-2-7-21(20)24(23)29;3-2(4,5)1(6)7/h1-2,6-11,16,26-27H,3-5,12-15,17,25H2;(H,6,7)
InChIKeySNAIVHNMHQNOKY-UHFFFAOYSA-N
MW521.54 g/mol
LogP3.47
Rot. Bonds12

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

2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71462604) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID71462604
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O3.C2HF3O2/c25-12-5-15-26-13-3-4-14-27-17-18-8-10-19(11-9-18)30-23-16-22(28)20-6-1-2-7-21(20)24(23)29;3-2(4,5)1(6)7/h1-2,6-11,16,26-27H,3-5,12-15,17,25H2;(H,6,7)
InChIKeySNAIVHNMHQNOKY-UHFFFAOYSA-N
XLogP3.47
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.47
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'}

Analyze 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71462604) is 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is SNAIVHNMHQNOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C2HF3O2/c25-12-5-15-26-13-3-4-14-27-17-18-8-10-19(11-9-18)30-23-16-22(28)20-6-1-2-7-21(20)24(23)29;3-2(4,5)1(6)7/h1-2,6-11,16,26-27H,3-5,12-15,17,25H2;(H,6,7).
What are the key properties of 2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
2-[4-[[4-(3-aminopropylamino)butylamino]methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 521.54 g/mol, XLogP of 3.47, 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]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71462604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).