N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide

C25H56N8O2 — CID 10117831

IUPACN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide
SMILESNCCCNCCCCNCCCNC(=O)CCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C25H56N8O2/c26-12-6-18-28-14-1-3-16-30-20-8-22-32-24(34)10-5-11-25(35)33-23-9-21-31-17-4-2-15-29-19-7-13-27/h28-31H,1-23,26-27H2,(H,32,34)(H,33,35)
InChIKeyAAPOQRPHXPPASA-UHFFFAOYSA-N
MW500.78 g/mol
LogP-0.21
Rot. Bonds28

About N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide

N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide (PubChem CID 10117831) has the molecular formula C25H56N8O2 and a molecular weight of 500.78 g/mol. Its IUPAC name is N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide
PubChem CID10117831
Molecular FormulaC25H56N8O2
Molecular Weight500.78 g/mol
Exact Mass500.45
IUPAC NameN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide
SMILESNCCCNCCCCNCCCNC(=O)CCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C25H56N8O2/c26-12-6-18-28-14-1-3-16-30-20-8-22-32-24(34)10-5-11-25(35)33-23-9-21-31-17-4-2-15-29-19-7-13-27/h28-31H,1-23,26-27H2,(H,32,34)(H,33,35)
InChIKeyAAPOQRPHXPPASA-UHFFFAOYSA-N
XLogP-0.21
TPSA158.36 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 5-0.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide?
The IUPAC name of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide (CID 10117831) is N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide.
What is the SMILES notation for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide?
The canonical SMILES for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide is NCCCNCCCCNCCCNC(=O)CCCC(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide?
The InChIKey is AAPOQRPHXPPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H56N8O2/c26-12-6-18-28-14-1-3-16-30-20-8-22-32-24(34)10-5-11-25(35)33-23-9-21-31-17-4-2-15-29-19-7-13-27/h28-31H,1-23,26-27H2,(H,32,34)(H,33,35).
What are the key properties of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide?
N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide has a molecular weight of 500.78 g/mol, XLogP of -0.21, 28 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]pentanediamide is sourced from PubChem (CID 10117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).