N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine

C55H111N3 — CID 91229980

IUPACN,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine
SMILESC1CCNCC1.CCCCCCCC/C=C/CCCCCCCCN(CCCCN(CCCCCCCC/C=C/CCCCCCCC)CC(C)CC)CC(C)CC
InChIInChI=1S/C50H100N2.C5H11N/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(47-49(5)9-3)45-41-42-46-52(48-50(6)10-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;1-2-4-6-5-3-1/h23-26,49-50H,7-22,27-48H2,1-6H3;6H,1-5H2/b25-23+,26-24+;
InChIKeyCYWKSXFLZNTTJO-MVAKMUFYSA-N
MW814.51 g/mol
LogP17.30
Rot. Bonds43

About N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine

N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine (PubChem CID 91229980) has the molecular formula C55H111N3 and a molecular weight of 814.51 g/mol. Its IUPAC name is N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine.

Molecular Properties

Compound NameN,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine
PubChem CID91229980
Molecular FormulaC55H111N3
Molecular Weight814.51 g/mol
Exact Mass813.88
IUPAC NameN,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine
SMILESC1CCNCC1.CCCCCCCC/C=C/CCCCCCCCN(CCCCN(CCCCCCCC/C=C/CCCCCCCC)CC(C)CC)CC(C)CC
InChIInChI=1S/C50H100N2.C5H11N/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(47-49(5)9-3)45-41-42-46-52(48-50(6)10-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;1-2-4-6-5-3-1/h23-26,49-50H,7-22,27-48H2,1-6H3;6H,1-5H2/b25-23+,26-24+;
InChIKeyCYWKSXFLZNTTJO-MVAKMUFYSA-N
XLogP17.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.51
LogP ≤ 517.30
H-Bond Donors ≤ 51
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,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine with MolForge

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Related Compounds

Dioleylamine
CID 11214516
N-(Octadec-9-en-1-yl)octadec-9-en-1-amine
CID 162408
2-methyl-6-[(E)-pentadec-6-enyl]piperidine
CID 5458392
2-Methyl-6-(cis-4-tridecenyl)piperidine
CID 68549441
2-Methyl-6-(trans-4-tridecenyl)piperidine
CID 68554503
N-(3-aminopropyl)-N'-[3-[bis(octadec-9-enyl)amino]propyl]butane-1,4-diamine
CID 91068379
trans-2-Methyl-6-(cis-4-tridecenyl)piperidine
CID 129730471
(Z)-N-[(E)-octadec-9-enyl]octadec-9-en-1-amine
CID 6441041
(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
CID 6450357
N-hexadecyloctadec-9-en-1-amine
CID 53720660
N-9,12-Octadecadien-1-yl-9,12-octadecadien-1-amine
CID 54303074
Dilinoleamine
CID 71587479

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine?
The IUPAC name of N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine (CID 91229980) is N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine.
What is the SMILES notation for N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine?
The canonical SMILES for N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine is C1CCNCC1.CCCCCCCC/C=C/CCCCCCCCN(CCCCN(CCCCCCCC/C=C/CCCCCCCC)CC(C)CC)CC(C)CC.
What is the InChIKey of N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine?
The InChIKey is CYWKSXFLZNTTJO-MVAKMUFYSA-N. The full InChI is InChI=1S/C50H100N2.C5H11N/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-51(47-49(5)9-3)45-41-42-46-52(48-50(6)10-4)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2;1-2-4-6-5-3-1/h23-26,49-50H,7-22,27-48H2,1-6H3;6H,1-5H2/b25-23+,26-24+;.
What are the key properties of N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine?
N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine has a molecular weight of 814.51 g/mol, XLogP of 17.30, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylbutyl)-N,N'-bis[(E)-octadec-9-enyl]butane-1,4-diamine;piperidine is sourced from PubChem (CID 91229980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).