2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride

C23H34Cl3N3O2 — CID 25242255

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNCCCC1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H31N3O2.3ClH/c24-12-6-16-26-14-2-1-13-25-15-5-11-20-22(27)18-9-3-7-17-8-4-10-19(21(17)18)23(20)28;;;/h3-4,7-10,20,25-26H,1-2,5-6,11-16,24H2;3*1H
InChIKeyUFEIAIGGCSXJQR-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.19
Rot. Bonds12

About 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride

2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride (PubChem CID 25242255) has the molecular formula C23H34Cl3N3O2 and a molecular weight of 490.90 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride
PubChem CID25242255
Molecular FormulaC23H34Cl3N3O2
Molecular Weight490.90 g/mol
Exact Mass489.17
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNCCCC1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H31N3O2.3ClH/c24-12-6-16-26-14-2-1-13-25-15-5-11-20-22(27)18-9-3-7-17-8-4-10-19(21(17)18)23(20)28;;;/h3-4,7-10,20,25-26H,1-2,5-6,11-16,24H2;3*1H
InChIKeyUFEIAIGGCSXJQR-UHFFFAOYSA-N
XLogP4.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride (CID 25242255) is 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride is Cl.Cl.Cl.NCCCNCCCCNCCCC1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride?
The InChIKey is UFEIAIGGCSXJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.3ClH/c24-12-6-16-26-14-2-1-13-25-15-5-11-20-22(27)18-9-3-7-17-8-4-10-19(21(17)18)23(20)28;;;/h3-4,7-10,20,25-26H,1-2,5-6,11-16,24H2;3*1H.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride?
2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride has a molecular weight of 490.90 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propyl]phenalene-1,3-dione;trihydrochloride is sourced from PubChem (CID 25242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).