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

C21H44N2 — CID 6435904

IUPACN'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKeyTUFJPPAQOXUHRI-KTKRTIGZSA-N
MW324.60 g/mol
LogP5.96
Rot. Bonds19

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

N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 6435904) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine
PubChem CID6435904
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC NameN'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCN
InChIInChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKeyTUFJPPAQOXUHRI-KTKRTIGZSA-N
XLogP5.96
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (CID 6435904) is N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCCNCCCN.
What is the InChIKey of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is TUFJPPAQOXUHRI-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h9-10,23H,2-8,11-22H2,1H3/b10-9-.
What are the key properties of N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
N'-[(Z)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 324.60 g/mol, XLogP of 5.96, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 6435904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).