nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate

C44H87NO6 — CID 174363755

IUPACnonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCOC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO6/c1-4-7-10-13-16-23-30-40-49-43(47)35-27-20-17-21-28-36-45(38-32-39-46)37-29-22-24-31-41-50-44(48)51-42(33-25-18-14-11-8-5-2)34-26-19-15-12-9-6-3/h42,46H,4-41H2,1-3H3
InChIKeyMKFXBRIVSQSANG-UHFFFAOYSA-N
MW726.18 g/mol
LogP12.89
Rot. Bonds41

About nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate

nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate (PubChem CID 174363755) has the molecular formula C44H87NO6 and a molecular weight of 726.18 g/mol. Its IUPAC name is nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
PubChem CID174363755
Molecular FormulaC44H87NO6
Molecular Weight726.18 g/mol
Exact Mass725.65
IUPAC Namenonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCOC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C44H87NO6/c1-4-7-10-13-16-23-30-40-49-43(47)35-27-20-17-21-28-36-45(38-32-39-46)37-29-22-24-31-41-50-44(48)51-42(33-25-18-14-11-8-5-2)34-26-19-15-12-9-6-3/h42,46H,4-41H2,1-3H3
InChIKeyMKFXBRIVSQSANG-UHFFFAOYSA-N
XLogP12.89
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.18
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate with MolForge

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Related Compounds

8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
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
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
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
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate?
The IUPAC name of nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate (CID 174363755) is nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate?
The canonical SMILES for nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCO)CCCCCCOC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate?
The InChIKey is MKFXBRIVSQSANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO6/c1-4-7-10-13-16-23-30-40-49-43(47)35-27-20-17-21-28-36-45(38-32-39-46)37-29-22-24-31-41-50-44(48)51-42(33-25-18-14-11-8-5-2)34-26-19-15-12-9-6-3/h42,46H,4-41H2,1-3H3.
What are the key properties of nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate?
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate has a molecular weight of 726.18 g/mol, XLogP of 12.89, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 174363755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).