4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine

C57H118N4O — CID 170755229

IUPAC4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine
SMILESCCCCCCCCCN(CC)CCCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC1CCN(C=O)CC1
InChIInChI=1S/C37H75N3O.C20H43N/c1-4-7-10-13-16-19-22-28-38(29-23-20-17-14-11-8-5-2)34-35-39(30-24-21-18-15-12-9-6-3)31-25-37-26-32-40(36-41)33-27-37;1-4-7-9-11-13-15-17-19-21(6-3)20-18-16-14-12-10-8-5-2/h36-37H,4-35H2,1-3H3;4-20H2,1-3H3
InChIKeyZRONYHCHNBXIAJ-UHFFFAOYSA-N
MW875.60 g/mol
LogP16.91
Rot. Bonds48

About 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine

4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine (PubChem CID 170755229) has the molecular formula C57H118N4O and a molecular weight of 875.60 g/mol. Its IUPAC name is 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine.

Molecular Properties

Compound Name4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine
PubChem CID170755229
Molecular FormulaC57H118N4O
Molecular Weight875.60 g/mol
Exact Mass874.93
IUPAC Name4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine
SMILESCCCCCCCCCN(CC)CCCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC1CCN(C=O)CC1
InChIInChI=1S/C37H75N3O.C20H43N/c1-4-7-10-13-16-19-22-28-38(29-23-20-17-14-11-8-5-2)34-35-39(30-24-21-18-15-12-9-6-3)31-25-37-26-32-40(36-41)33-27-37;1-4-7-9-11-13-15-17-19-21(6-3)20-18-16-14-12-10-8-5-2/h36-37H,4-35H2,1-3H3;4-20H2,1-3H3
InChIKeyZRONYHCHNBXIAJ-UHFFFAOYSA-N
XLogP16.91
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.60
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde
CID 137363691
4-pentylpiperidine-1-carbaldehyde
CID 13418208
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
4-[2-(dimethylamino)ethyl]piperidine-1-carbaldehyde
CID 87381497
2-[decyl-[2-[decyl(nonyl)amino]ethyl]amino]acetaldehyde
CID 145405508
4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane
CID 171538815
2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone
CID 162463057
N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine
CID 88792615
N'-[2-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl-nonylamino]ethyl]-N,N,N'-tri(nonyl)ethane-1,2-diamine
CID 150336952
ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
CID 176570765
N-(2-cyclohexylethyl)-N'-ethyl-N'-pentylpropane-1,3-diamine
CID 143839943
hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
CID 177193987

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine?
The IUPAC name of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine (CID 170755229) is 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine.
What is the SMILES notation for 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine?
The canonical SMILES for 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine is CCCCCCCCCN(CC)CCCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC1CCN(C=O)CC1.
What is the InChIKey of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine?
The InChIKey is ZRONYHCHNBXIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75N3O.C20H43N/c1-4-7-10-13-16-19-22-28-38(29-23-20-17-14-11-8-5-2)34-35-39(30-24-21-18-15-12-9-6-3)31-25-37-26-32-40(36-41)33-27-37;1-4-7-9-11-13-15-17-19-21(6-3)20-18-16-14-12-10-8-5-2/h36-37H,4-35H2,1-3H3;4-20H2,1-3H3.
What are the key properties of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine?
4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine has a molecular weight of 875.60 g/mol, XLogP of 16.91, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine is sourced from PubChem (CID 170755229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).