7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate

C48H94N4O6 — CID 150629095

IUPAC7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])NC
InChIInChI=1S/C48H94N4O6/c1-5-8-11-14-17-22-29-37-47(53)57-43-33-26-19-25-32-41-51(42-34-39-50-46(49-4)44-52(55)56)40-31-24-18-23-30-38-48(54)58-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44-45,49-50H,5-43H2,1-4H3
InChIKeyIXMRVAMXJPCJMJ-UHFFFAOYSA-N
MW823.30 g/mol
LogP12.95
Rot. Bonds46

About 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate

7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate (PubChem CID 150629095) has the molecular formula C48H94N4O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate.

Molecular Properties

Compound Name7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate
PubChem CID150629095
Molecular FormulaC48H94N4O6
Molecular Weight823.30 g/mol
Exact Mass822.72
IUPAC Name7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])NC
InChIInChI=1S/C48H94N4O6/c1-5-8-11-14-17-22-29-37-47(53)57-43-33-26-19-25-32-41-51(42-34-39-50-46(49-4)44-52(55)56)40-31-24-18-23-30-38-48(54)58-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44-45,49-50H,5-43H2,1-4H3
InChIKeyIXMRVAMXJPCJMJ-UHFFFAOYSA-N
XLogP12.95
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.30
LogP ≤ 512.95
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

undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate
CID 149325376
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
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 155720176
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate?
The IUPAC name of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate (CID 150629095) is 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate.
What is the SMILES notation for 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate?
The canonical SMILES for 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate is CCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=C[N+](=O)[O-])NC.
What is the InChIKey of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate?
The InChIKey is IXMRVAMXJPCJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N4O6/c1-5-8-11-14-17-22-29-37-47(53)57-43-33-26-19-25-32-41-51(42-34-39-50-46(49-4)44-52(55)56)40-31-24-18-23-30-38-48(54)58-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h44-45,49-50H,5-43H2,1-4H3.
What are the key properties of 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate?
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate has a molecular weight of 823.30 g/mol, XLogP of 12.95, 46 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[1-(methylamino)-2-nitroethenyl]amino]propyl]amino]heptyl decanoate is sourced from PubChem (CID 150629095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).