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

C24H51N3 — CID 87629710

IUPACN'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCN)CCCN
InChIInChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27(23-18-20-25)24-19-21-26/h9-10H,2-8,11-26H2,1H3/b10-9-
InChIKeyKSWPRMYMOCDMFJ-KTKRTIGZSA-N
MW381.69 g/mol
LogP6.02
Rot. Bonds22

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

N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 87629710) has the molecular formula C24H51N3 and a molecular weight of 381.69 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
PubChem CID87629710
Molecular FormulaC24H51N3
Molecular Weight381.69 g/mol
Exact Mass381.41
IUPAC NameN'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCN)CCCN
InChIInChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27(23-18-20-25)24-19-21-26/h9-10H,2-8,11-26H2,1H3/b10-9-
InChIKeyKSWPRMYMOCDMFJ-KTKRTIGZSA-N
XLogP6.02
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine (CID 87629710) is N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCCN(CCCN)CCCN.
What is the InChIKey of N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is KSWPRMYMOCDMFJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H51N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27(23-18-20-25)24-19-21-26/h9-10H,2-8,11-26H2,1H3/b10-9-.
What are the key properties of N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine?
N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 381.69 g/mol, XLogP of 6.02, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 87629710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).