octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate

C40H78IN3O5 — CID 155720176

IUPACoctyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCI)CCCNC(=O)NC
InChIInChI=1S/C40H78IN3O5/c1-4-6-8-9-16-25-36-48-38(45)29-20-12-10-14-23-33-44(35-26-32-43-40(47)42-3)34-24-15-11-13-21-30-39(46)49-37(27-18-7-5-2)28-19-17-22-31-41/h37H,4-36H2,1-3H3,(H2,42,43,47)
InChIKeyQIPNRISZMAKYTN-UHFFFAOYSA-N
MW807.98 g/mol
LogP10.68
Rot. Bonds37

About octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate

octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate (PubChem CID 155720176) has the molecular formula C40H78IN3O5 and a molecular weight of 807.98 g/mol. Its IUPAC name is octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate.

Molecular Properties

Compound Nameoctyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
PubChem CID155720176
Molecular FormulaC40H78IN3O5
Molecular Weight807.98 g/mol
Exact Mass807.50
IUPAC Nameoctyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCI)CCCNC(=O)NC
InChIInChI=1S/C40H78IN3O5/c1-4-6-8-9-16-25-36-48-38(45)29-20-12-10-14-23-33-44(35-26-32-43-40(47)42-3)34-24-15-11-13-21-30-39(46)49-37(27-18-7-5-2)28-19-17-22-31-41/h37H,4-36H2,1-3H3,(H2,42,43,47)
InChIKeyQIPNRISZMAKYTN-UHFFFAOYSA-N
XLogP10.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.98
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
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
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070

Frequently Asked Questions

What is the IUPAC name of octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate?
The IUPAC name of octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate (CID 155720176) is octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate.
What is the SMILES notation for octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate?
The canonical SMILES for octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCI)CCCNC(=O)NC.
What is the InChIKey of octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate?
The InChIKey is QIPNRISZMAKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78IN3O5/c1-4-6-8-9-16-25-36-48-38(45)29-20-12-10-14-23-33-44(35-26-32-43-40(47)42-3)34-24-15-11-13-21-30-39(46)49-37(27-18-7-5-2)28-19-17-22-31-41/h37H,4-36H2,1-3H3,(H2,42,43,47).
What are the key properties of octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate?
octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate has a molecular weight of 807.98 g/mol, XLogP of 10.68, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate is sourced from PubChem (CID 155720176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).