heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C49H94N4O5 — CID 177282110

IUPACheptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCn1cc(CCCO)nn1
InChIInChI=1S/C49H94N4O5/c1-4-7-10-13-16-17-18-24-32-44-57-48(55)37-29-25-31-40-52(41-42-53-45-46(50-51-53)34-33-43-54)39-30-23-19-22-28-38-49(56)58-47(35-26-20-14-11-8-5-2)36-27-21-15-12-9-6-3/h45,47,54H,4-44H2,1-3H3
InChIKeyXESDRNNPDLHWRI-UHFFFAOYSA-N
MW819.31 g/mol
LogP12.89
Rot. Bonds45

About heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 177282110) has the molecular formula C49H94N4O5 and a molecular weight of 819.31 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID177282110
Molecular FormulaC49H94N4O5
Molecular Weight819.31 g/mol
Exact Mass818.72
IUPAC Nameheptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCn1cc(CCCO)nn1
InChIInChI=1S/C49H94N4O5/c1-4-7-10-13-16-17-18-24-32-44-57-48(55)37-29-25-31-40-52(41-42-53-45-46(50-51-53)34-33-43-54)39-30-23-19-22-28-38-49(56)58-47(35-26-20-14-11-8-5-2)36-27-21-15-12-9-6-3/h45,47,54H,4-44H2,1-3H3
InChIKeyXESDRNNPDLHWRI-UHFFFAOYSA-N
XLogP12.89
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.31
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
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
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
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
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 177282110) is heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCn1cc(CCCO)nn1.
What is the InChIKey of heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is XESDRNNPDLHWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N4O5/c1-4-7-10-13-16-17-18-24-32-44-57-48(55)37-29-25-31-40-52(41-42-53-45-46(50-51-53)34-33-43-54)39-30-23-19-22-28-38-49(56)58-47(35-26-20-14-11-8-5-2)36-27-21-15-12-9-6-3/h45,47,54H,4-44H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 819.31 g/mol, XLogP of 12.89, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-[4-(3-hydroxypropyl)triazol-1-yl]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 177282110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).