2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde

C38H77N3O — CID 137363691

IUPAC2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC1CCN(CC=O)CC1
InChIInChI=1S/C38H77N3O/c1-4-7-10-13-16-19-22-28-39(29-23-20-17-14-11-8-5-2)34-35-40(30-24-21-18-15-12-9-6-3)31-25-38-26-32-41(33-27-38)36-37-42/h37-38H,4-36H2,1-3H3
InChIKeyWUHRKOYVBGXIJB-UHFFFAOYSA-N
MW592.05 g/mol
LogP10.14
Rot. Bonds32

About 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde

2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde (PubChem CID 137363691) has the molecular formula C38H77N3O and a molecular weight of 592.05 g/mol. Its IUPAC name is 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde
PubChem CID137363691
Molecular FormulaC38H77N3O
Molecular Weight592.05 g/mol
Exact Mass591.61
IUPAC Name2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde
SMILESCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC1CCN(CC=O)CC1
InChIInChI=1S/C38H77N3O/c1-4-7-10-13-16-19-22-28-39(29-23-20-17-14-11-8-5-2)34-35-40(30-24-21-18-15-12-9-6-3)31-25-38-26-32-41(33-27-38)36-37-42/h37-38H,4-36H2,1-3H3
InChIKeyWUHRKOYVBGXIJB-UHFFFAOYSA-N
XLogP10.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 510.14
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

4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidine-1-carbaldehyde;N-ethyl-N-nonylnonan-1-amine
CID 170755229
1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
CID 170756932
2-[decyl-[2-[decyl(nonyl)amino]ethyl]amino]acetaldehyde
CID 145405508
2-[4-(bromomethyl)piperidin-1-yl]acetaldehyde
CID 166693019
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
5-(didecylamino)pentanal
CID 162037939
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde
CID 170755063
ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
CID 176570765
hexane;9-[2-(1-propanoylpyrrolidin-3-yl)ethyl-tridecylamino]nonan-2-one
CID 177193987
4-butyl-1-octylpiperidine
CID 171570418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde (CID 137363691) is 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CCC1CCN(CC=O)CC1.
What is the InChIKey of 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde?
The InChIKey is WUHRKOYVBGXIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77N3O/c1-4-7-10-13-16-19-22-28-39(29-23-20-17-14-11-8-5-2)34-35-40(30-24-21-18-15-12-9-6-3)31-25-38-26-32-41(33-27-38)36-37-42/h37-38H,4-36H2,1-3H3.
What are the key properties of 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde?
2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde has a molecular weight of 592.05 g/mol, XLogP of 10.14, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 137363691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).