2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone

C55H113N5O — CID 137387941

IUPAC2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
SMILESCCCCCCCCCN(CCCCCCCCC)CCN1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1
InChIInChI=1S/C55H113N5O/c1-6-11-16-21-26-31-36-41-56(42-37-32-27-22-17-12-7-2)46-47-58-50-52-60(53-51-58)55(61)54-59(45-40-35-30-25-20-15-10-5)49-48-57(43-38-33-28-23-18-13-8-3)44-39-34-29-24-19-14-9-4/h6-54H2,1-5H3
InChIKeyJFECMOPCZULEJL-UHFFFAOYSA-N
MW860.54 g/mol
LogP14.79
Rot. Bonds48

About 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone

2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone (PubChem CID 137387941) has the molecular formula C55H113N5O and a molecular weight of 860.54 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
PubChem CID137387941
Molecular FormulaC55H113N5O
Molecular Weight860.54 g/mol
Exact Mass859.89
IUPAC Name2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
SMILESCCCCCCCCCN(CCCCCCCCC)CCN1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1
InChIInChI=1S/C55H113N5O/c1-6-11-16-21-26-31-36-41-56(42-37-32-27-22-17-12-7-2)46-47-58-50-52-60(53-51-58)55(61)54-59(45-40-35-30-25-20-15-10-5)49-48-57(43-38-33-28-23-18-13-8-3)44-39-34-29-24-19-14-9-4/h6-54H2,1-5H3
InChIKeyJFECMOPCZULEJL-UHFFFAOYSA-N
XLogP14.79
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.54
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[2-(didodecylamino)ethyl-dodecylamino]-1-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethanone
CID 129293464
2-(didodecylamino)-1-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethanone
CID 129286382
4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid
CID 129286600
2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 142499529
methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
CID 146540801
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
CID 168924589
2-[10-cyclopropyldodecyl(dodecyl)amino]-1-[4-[2-[2-(didodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 145405386
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one
CID 176622154
N'-[2-[4-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tridodecylethane-1,2-diamine
CID 129293430

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone (CID 137387941) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone is CCCCCCCCCN(CCCCCCCCC)CCN1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1.
What is the InChIKey of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is JFECMOPCZULEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H113N5O/c1-6-11-16-21-26-31-36-41-56(42-37-32-27-22-17-12-7-2)46-47-58-50-52-60(53-51-58)55(61)54-59(45-40-35-30-25-20-15-10-5)49-48-57(43-38-33-28-23-18-13-8-3)44-39-34-29-24-19-14-9-4/h6-54H2,1-5H3.
What are the key properties of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone?
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 860.54 g/mol, XLogP of 14.79, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 137387941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).