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

C49H99N5O2 — CID 142499529

IUPAC2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
SMILESCCCCCCCCCCCCNCCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1
InChIInChI=1S/C49H99N5O2/c1-5-9-13-17-21-22-23-24-28-32-36-50-37-41-52(40-35-31-27-20-16-12-8-4)47-49(56)54-44-42-53(43-45-54)48(55)46-51(38-33-29-25-18-14-10-6-2)39-34-30-26-19-15-11-7-3/h50H,5-47H2,1-4H3
InChIKeyNLBIXOBKBFKIJX-UHFFFAOYSA-N
MW790.36 g/mol
LogP12.02
Rot. Bonds42

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

2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone (PubChem CID 142499529) has the molecular formula C49H99N5O2 and a molecular weight of 790.36 g/mol. Its IUPAC name is 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
PubChem CID142499529
Molecular FormulaC49H99N5O2
Molecular Weight790.36 g/mol
Exact Mass789.78
IUPAC Name2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
SMILESCCCCCCCCCCCCNCCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1
InChIInChI=1S/C49H99N5O2/c1-5-9-13-17-21-22-23-24-28-32-36-50-37-41-52(40-35-31-27-20-16-12-8-4)47-49(56)54-44-42-53(43-45-54)48(55)46-51(38-33-29-25-18-14-10-6-2)39-34-30-26-19-15-11-7-3/h50H,5-47H2,1-4H3
InChIKeyNLBIXOBKBFKIJX-UHFFFAOYSA-N
XLogP12.02
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.36
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid
CID 129286600
2-[2-(didodecylamino)ethyl-dodecylamino]-1-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]ethanone
CID 129293464
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-[2-[di(nonyl)amino]ethyl]piperazin-1-yl]ethanone
CID 137387941
2-(didodecylamino)-1-[4-[2-[2-(didodecylamino)ethyl-dodecylamino]ethyl]piperazin-1-yl]ethanone
CID 129286382
1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one
CID 176622154
methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
CID 146540801
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
CID 168924589
ethane;1-(4-ethylpiperidin-1-yl)-2-[hexyl(propyl)amino]ethanone
CID 176968729
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340

Frequently Asked Questions

What is the IUPAC name of 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone (CID 142499529) is 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone is CCCCCCCCCCCCNCCN(CCCCCCCCC)CC(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCCCCCCCC)CC1.
What is the InChIKey of 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone?
The InChIKey is NLBIXOBKBFKIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99N5O2/c1-5-9-13-17-21-22-23-24-28-32-36-50-37-41-52(40-35-31-27-20-16-12-8-4)47-49(56)54-44-42-53(43-45-54)48(55)46-51(38-33-29-25-18-14-10-6-2)39-34-30-26-19-15-11-7-3/h50H,5-47H2,1-4H3.
What are the key properties of 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone?
2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone has a molecular weight of 790.36 g/mol, XLogP of 12.02, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142499529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).