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

C27H60N8O2 — CID 10119196

IUPACN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide
SMILESNCCCNCCCCNCCCNC(=O)CCCCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C27H60N8O2/c28-14-8-20-30-16-4-6-18-32-22-10-24-34-26(36)12-2-1-3-13-27(37)35-25-11-23-33-19-7-5-17-31-21-9-15-29/h30-33H,1-25,28-29H2,(H,34,36)(H,35,37)
InChIKeyJOOBJGZGWWIELI-UHFFFAOYSA-N
MW528.83 g/mol
LogP0.57
Rot. Bonds30

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

N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide (PubChem CID 10119196) has the molecular formula C27H60N8O2 and a molecular weight of 528.83 g/mol. Its IUPAC name is N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide
PubChem CID10119196
Molecular FormulaC27H60N8O2
Molecular Weight528.83 g/mol
Exact Mass528.48
IUPAC NameN,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide
SMILESNCCCNCCCCNCCCNC(=O)CCCCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C27H60N8O2/c28-14-8-20-30-16-4-6-18-32-22-10-24-34-26(36)12-2-1-3-13-27(37)35-25-11-23-33-19-7-5-17-31-21-9-15-29/h30-33H,1-25,28-29H2,(H,34,36)(H,35,37)
InChIKeyJOOBJGZGWWIELI-UHFFFAOYSA-N
XLogP0.57
TPSA158.36 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 50.57
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]heptanediamide?
The IUPAC name of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide (CID 10119196) is N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide.
What is the SMILES notation for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide?
The canonical SMILES for N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide is NCCCNCCCCNCCCNC(=O)CCCCCC(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide?
The InChIKey is JOOBJGZGWWIELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H60N8O2/c28-14-8-20-30-16-4-6-18-32-22-10-24-34-26(36)12-2-1-3-13-27(37)35-25-11-23-33-19-7-5-17-31-21-9-15-29/h30-33H,1-25,28-29H2,(H,34,36)(H,35,37).
What are the key properties of N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide?
N,N'-bis[3-[4-(3-aminopropylamino)butylamino]propyl]heptanediamide has a molecular weight of 528.83 g/mol, XLogP of 0.57, 30 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]heptanediamide is sourced from PubChem (CID 10119196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).