4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane

C57H117N5O4 — CID 171538815

IUPAC4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane
SMILESCCCCCCCCCN(CC)CCCCCC=O.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C=O)CC1.CCCOC
InChIInChI=1S/C36H72N4O2.C17H35NO.C4H10O/c1-4-7-10-13-16-19-22-25-37(26-23-20-17-14-11-8-5-2)28-29-38(27-24-21-18-15-12-9-6-3)34-36(42)40-32-30-39(35-41)31-33-40;1-3-5-6-7-8-9-12-15-18(4-2)16-13-10-11-14-17-19;1-3-4-5-2/h35H,4-34H2,1-3H3;17H,3-16H2,1-2H3;3-4H2,1-2H3
InChIKeyLCISAAPQSUNMIJ-UHFFFAOYSA-N
MW936.59 g/mol
LogP14.00
Rot. Bonds47

About 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane

4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane (PubChem CID 171538815) has the molecular formula C57H117N5O4 and a molecular weight of 936.59 g/mol. Its IUPAC name is 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane.

Molecular Properties

Compound Name4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane
PubChem CID171538815
Molecular FormulaC57H117N5O4
Molecular Weight936.59 g/mol
Exact Mass935.91
IUPAC Name4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane
SMILESCCCCCCCCCN(CC)CCCCCC=O.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C=O)CC1.CCCOC
InChIInChI=1S/C36H72N4O2.C17H35NO.C4H10O/c1-4-7-10-13-16-19-22-25-37(26-23-20-17-14-11-8-5-2)28-29-38(27-24-21-18-15-12-9-6-3)34-36(42)40-32-30-39(35-41)31-33-40;1-3-5-6-7-8-9-12-15-18(4-2)16-13-10-11-14-17-19;1-3-4-5-2/h35H,4-34H2,1-3H3;17H,3-16H2,1-2H3;3-4H2,1-2H3
InChIKeyLCISAAPQSUNMIJ-UHFFFAOYSA-N
XLogP14.00
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.59
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane with MolForge

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Related Compounds

4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane
CID 170754847
3-[[2-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-tetradec-9-enylamino]propyl decanoate
CID 156535870
4-[2-(didodecylamino)acetyl]piperazine-1-carboxylic acid
CID 129286600
methyl 8-[2-[decyl(nonyl)amino]ethyl-[2-[4-[2-[di(nonyl)amino]acetyl]piperazin-1-yl]-2-oxoethyl]amino]octanoate
CID 146540801
2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde
CID 170755063
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
formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
CID 168924589
acetaldehyde;8-[ethyl(nonyl)amino]octanal;methoxymethane
CID 168924423
2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 142499529
4-[2-[butyl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 108995940

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane?
The IUPAC name of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane (CID 171538815) is 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane.
What is the SMILES notation for 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane?
The canonical SMILES for 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane is CCCCCCCCCN(CC)CCCCCC=O.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCN(C=O)CC1.CCCOC.
What is the InChIKey of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane?
The InChIKey is LCISAAPQSUNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N4O2.C17H35NO.C4H10O/c1-4-7-10-13-16-19-22-25-37(26-23-20-17-14-11-8-5-2)28-29-38(27-24-21-18-15-12-9-6-3)34-36(42)40-32-30-39(35-41)31-33-40;1-3-5-6-7-8-9-12-15-18(4-2)16-13-10-11-14-17-19;1-3-4-5-2/h35H,4-34H2,1-3H3;17H,3-16H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane?
4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane has a molecular weight of 936.59 g/mol, XLogP of 14.00, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazine-1-carbaldehyde;6-[ethyl(nonyl)amino]hexanal;1-methoxypropane is sourced from PubChem (CID 171538815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).