N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine

C27H58N4 — CID 20836174

IUPACN'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCNCCCNCCCN
InChIInChI=1S/C27H58N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-19-26-31-27-20-25-30-23-18-21-28/h9-10,29-31H,2-8,11-28H2,1H3/b10-9-
InChIKeyXWNMFDCGCAFWHB-KTKRTIGZSA-N
MW438.79 g/mol
LogP5.92
Rot. Bonds27

About N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine

N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine (PubChem CID 20836174) has the molecular formula C27H58N4 and a molecular weight of 438.79 g/mol. Its IUPAC name is N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine
PubChem CID20836174
Molecular FormulaC27H58N4
Molecular Weight438.79 g/mol
Exact Mass438.47
IUPAC NameN'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCNCCCNCCCN
InChIInChI=1S/C27H58N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-19-26-31-27-20-25-30-23-18-21-28/h9-10,29-31H,2-8,11-28H2,1H3/b10-9-
InChIKeyXWNMFDCGCAFWHB-KTKRTIGZSA-N
XLogP5.92
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine (CID 20836174) is N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCCNCCCNCCCNCCCN.
What is the InChIKey of N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine?
The InChIKey is XWNMFDCGCAFWHB-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H58N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-19-26-31-27-20-25-30-23-18-21-28/h9-10,29-31H,2-8,11-28H2,1H3/b10-9-.
What are the key properties of N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine?
N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine has a molecular weight of 438.79 g/mol, XLogP of 5.92, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-[[(Z)-octadec-9-enyl]amino]propylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 20836174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).