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

C28H62N8O2 — CID 10209182

IUPACN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide
SMILESNCCCNCCCCNCCCNC(=O)CCCCCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C28H62N8O2/c29-15-9-21-31-17-5-7-19-33-23-11-25-35-27(37)13-3-1-2-4-14-28(38)36-26-12-24-34-20-8-6-18-32-22-10-16-30/h31-34H,1-26,29-30H2,(H,35,37)(H,36,38)
InChIKeyNNMKWZMKRGFLBS-UHFFFAOYSA-N
MW542.86 g/mol
LogP0.96
Rot. Bonds31

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

N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide (PubChem CID 10209182) has the molecular formula C28H62N8O2 and a molecular weight of 542.86 g/mol. Its IUPAC name is N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide
PubChem CID10209182
Molecular FormulaC28H62N8O2
Molecular Weight542.86 g/mol
Exact Mass542.50
IUPAC NameN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide
SMILESNCCCNCCCCNCCCNC(=O)CCCCCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C28H62N8O2/c29-15-9-21-31-17-5-7-19-33-23-11-25-35-27(37)13-3-1-2-4-14-28(38)36-26-12-24-34-20-8-6-18-32-22-10-16-30/h31-34H,1-26,29-30H2,(H,35,37)(H,36,38)
InChIKeyNNMKWZMKRGFLBS-UHFFFAOYSA-N
XLogP0.96
TPSA158.36 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.86
LogP ≤ 50.96
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]octanediamide?
The IUPAC name of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide (CID 10209182) is N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide.
What is the SMILES notation for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide?
The canonical SMILES for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide is NCCCNCCCCNCCCNC(=O)CCCCCCC(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide?
The InChIKey is NNMKWZMKRGFLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H62N8O2/c29-15-9-21-31-17-5-7-19-33-23-11-25-35-27(37)13-3-1-2-4-14-28(38)36-26-12-24-34-20-8-6-18-32-22-10-16-30/h31-34H,1-26,29-30H2,(H,35,37)(H,36,38).
What are the key properties of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide?
N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]octanediamide has a molecular weight of 542.86 g/mol, XLogP of 0.96, 31 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]octanediamide is sourced from PubChem (CID 10209182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).