undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate

C49H96N4O6 — CID 149325376

IUPACundecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCN/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C49H96N4O6/c1-6-10-13-16-21-27-35-45(9-4)58-48(54)38-30-23-18-25-32-41-52(43-34-40-51-47(50-5)44-53(56)57)42-33-26-19-24-31-39-49(55)59-46(36-28-20-15-12-8-3)37-29-22-17-14-11-7-2/h44-46,50-51H,6-43H2,1-5H3/b47-44+
InChIKeyYBGJVIHXYJPFEE-VIFYOBDDSA-N
MW837.33 g/mol
LogP13.34
Rot. Bonds46

About undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate

undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate (PubChem CID 149325376) has the molecular formula C49H96N4O6 and a molecular weight of 837.33 g/mol. Its IUPAC name is undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate.

Molecular Properties

Compound Nameundecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate
PubChem CID149325376
Molecular FormulaC49H96N4O6
Molecular Weight837.33 g/mol
Exact Mass836.73
IUPAC Nameundecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCN/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C49H96N4O6/c1-6-10-13-16-21-27-35-45(9-4)58-48(54)38-30-23-18-25-32-41-52(43-34-40-51-47(50-5)44-53(56)57)42-33-26-19-24-31-39-49(55)59-46(36-28-20-15-12-8-3)37-29-22-17-14-11-7-2/h44-46,50-51H,6-43H2,1-5H3/b47-44+
InChIKeyYBGJVIHXYJPFEE-VIFYOBDDSA-N
XLogP13.34
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.33
LogP ≤ 513.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate
CID 150629095
octyl 8-[3-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278531
2-[6-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl-(8-nonoxy-8-oxooctyl)amino]hexyl]-3-octylundecanoic acid
CID 139581692
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
CID 146180730
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate
CID 142431602
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273

Frequently Asked Questions

What is the IUPAC name of undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate?
The IUPAC name of undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate (CID 149325376) is undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate.
What is the SMILES notation for undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate?
The canonical SMILES for undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)CCCN/C(=C/[N+](=O)[O-])NC.
What is the InChIKey of undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate?
The InChIKey is YBGJVIHXYJPFEE-VIFYOBDDSA-N. The full InChI is InChI=1S/C49H96N4O6/c1-6-10-13-16-21-27-35-45(9-4)58-48(54)38-30-23-18-25-32-41-52(43-34-40-51-47(50-5)44-53(56)57)42-33-26-19-24-31-39-49(55)59-46(36-28-20-15-12-8-3)37-29-22-17-14-11-7-2/h44-46,50-51H,6-43H2,1-5H3/b47-44+.
What are the key properties of undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate?
undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate has a molecular weight of 837.33 g/mol, XLogP of 13.34, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate is sourced from PubChem (CID 149325376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).