4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine

C61H127N5 — CID 163439854

IUPAC4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCN1CCN(CCC(CN(CCCCCCCCC)CCCCCCCCC)NCCCCCCCCC)CC1
InChIInChI=1S/C61H127N5/c1-6-11-16-21-26-28-30-35-38-43-49-63(50-44-39-36-31-29-27-22-17-12-7-2)54-57-65-58-55-64(56-59-65)53-47-61(62-48-42-37-32-23-18-13-8-3)60-66(51-45-40-33-24-19-14-9-4)52-46-41-34-25-20-15-10-5/h61-62H,6-60H2,1-5H3
InChIKeyAXPHXEUCJJOVJQ-UHFFFAOYSA-N
MW930.72 g/mol
LogP17.65
Rot. Bonds55

About 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine

4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine (PubChem CID 163439854) has the molecular formula C61H127N5 and a molecular weight of 930.72 g/mol. Its IUPAC name is 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine
PubChem CID163439854
Molecular FormulaC61H127N5
Molecular Weight930.72 g/mol
Exact Mass930.01
IUPAC Name4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCN1CCN(CCC(CN(CCCCCCCCC)CCCCCCCCC)NCCCCCCCCC)CC1
InChIInChI=1S/C61H127N5/c1-6-11-16-21-26-28-30-35-38-43-49-63(50-44-39-36-31-29-27-22-17-12-7-2)54-57-65-58-55-64(56-59-65)53-47-61(62-48-42-37-32-23-18-13-8-3)60-66(51-45-40-33-24-19-14-9-4)52-46-41-34-25-20-15-10-5/h61-62H,6-60H2,1-5H3
InChIKeyAXPHXEUCJJOVJQ-UHFFFAOYSA-N
XLogP17.65
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.72
LogP ≤ 517.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine with MolForge

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Related Compounds

1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
CID 59630645
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
1-N,1-N,2-N-tris[(Z)-octadec-9-enyl]butane-1,2-diamine
CID 175869550
N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
CID 156799393
4-[4-[2-[bis[(Z)-dodec-6-enyl]amino]ethyl]piperazin-1-yl]-1-N,2-N,2-N-tridodecylbutane-1,2-diamine
CID 175869570
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430
1-[2-hydroxydodecyl-[2-[2-hydroxydodecyl-[2-[4-[2-[2-hydroxydodecyl(2-hydroxyundecyl)amino]ethyl]piperazin-1-yl]ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 163496629
N'-(2-piperazin-1-ylethyl)-N,N'-di(tetradecyl)-N-tridecylethane-1,2-diamine
CID 171538757
1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
CID 161265025
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
CID 155677711

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine?
The IUPAC name of 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine (CID 163439854) is 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine.
What is the SMILES notation for 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine?
The canonical SMILES for 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCN1CCN(CCC(CN(CCCCCCCCC)CCCCCCCCC)NCCCCCCCCC)CC1.
What is the InChIKey of 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine?
The InChIKey is AXPHXEUCJJOVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H127N5/c1-6-11-16-21-26-28-30-35-38-43-49-63(50-44-39-36-31-29-27-22-17-12-7-2)54-57-65-58-55-64(56-59-65)53-47-61(62-48-42-37-32-23-18-13-8-3)60-66(51-45-40-33-24-19-14-9-4)52-46-41-34-25-20-15-10-5/h61-62H,6-60H2,1-5H3.
What are the key properties of 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine?
4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine has a molecular weight of 930.72 g/mol, XLogP of 17.65, 55 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine is sourced from PubChem (CID 163439854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).