N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine

C23H47N3 — CID 10981385

IUPACN'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine
SMILESNCCCNCCCN1CCCCCC/C=C\CCCCCCCCC1
InChIInChI=1S/C23H47N3/c24-18-16-19-25-20-17-23-26-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22-26/h2,4,25H,1,3,5-24H2/b4-2-
InChIKeyGMEIKKXTBPTKBL-RQOWECAXSA-N
MW365.65 g/mol
LogP5.26
Rot. Bonds7

About N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine

N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine (PubChem CID 10981385) has the molecular formula C23H47N3 and a molecular weight of 365.65 g/mol. Its IUPAC name is N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine
PubChem CID10981385
Molecular FormulaC23H47N3
Molecular Weight365.65 g/mol
Exact Mass365.38
IUPAC NameN'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine
SMILESNCCCNCCCN1CCCCCC/C=C\CCCCCCCCC1
InChIInChI=1S/C23H47N3/c24-18-16-19-25-20-17-23-26-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22-26/h2,4,25H,1,3,5-24H2/b4-2-
InChIKeyGMEIKKXTBPTKBL-RQOWECAXSA-N
XLogP5.26
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.65
LogP ≤ 55.26
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'}

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Related Compounds

N'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
CID 10992253
N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
CID 142304743
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
N'-[2-(azepan-1-yl)ethyl]ethane-1,2-diamine;trihydrochloride
CID 119031355
2-[3-(azepan-1-yl)propylamino]ethanol
CID 53216056
ethane;3-piperidin-1-ylpropan-1-amine
CID 142260047
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
N-(2-cyclopent-2-en-1-ylethyl)-3-piperidin-1-ylpropan-1-amine
CID 116674198
N'-(3-aminopropyl)propane-1,3-diamine;3-piperazin-1-ylpropan-1-amine
CID 175297988
N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
CID 166625566
2-methylpropane;3-piperidin-1-ylpropan-1-amine
CID 161163740

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine (CID 10981385) is N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine is NCCCNCCCN1CCCCCC/C=C\CCCCCCCCC1.
What is the InChIKey of N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine?
The InChIKey is GMEIKKXTBPTKBL-RQOWECAXSA-N. The full InChI is InChI=1S/C23H47N3/c24-18-16-19-25-20-17-23-26-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-22-26/h2,4,25H,1,3,5-24H2/b4-2-.
What are the key properties of N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine?
N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine has a molecular weight of 365.65 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(11Z)-1-azacyclooctadec-11-en-1-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 10981385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).