6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate

C46H91NO6 — CID 167145022

IUPAC6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate
SMILESCCCCCCCCCOC(=O)OCCCCCCN(CCCCO)CCCCCCC(C=O)COC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO6/c1-4-7-10-13-16-22-31-40-51-46(50)52-41-32-23-21-28-37-47(38-29-30-39-48)36-27-20-19-24-33-44(42-49)43-53-45(34-25-17-14-11-8-5-2)35-26-18-15-12-9-6-3/h42,44-45,48H,4-41,43H2,1-3H3
InChIKeyAUWNWVUDXCZQTM-UHFFFAOYSA-N
MW754.23 g/mol
LogP13.18
Rot. Bonds44

About 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate

6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate (PubChem CID 167145022) has the molecular formula C46H91NO6 and a molecular weight of 754.23 g/mol. Its IUPAC name is 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate.

Molecular Properties

Compound Name6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate
PubChem CID167145022
Molecular FormulaC46H91NO6
Molecular Weight754.23 g/mol
Exact Mass753.68
IUPAC Name6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate
SMILESCCCCCCCCCOC(=O)OCCCCCCN(CCCCO)CCCCCCC(C=O)COC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO6/c1-4-7-10-13-16-22-31-40-51-46(50)52-41-32-23-21-28-37-47(38-29-30-39-48)36-27-20-19-24-33-44(42-49)43-53-45(34-25-17-14-11-8-5-2)35-26-18-15-12-9-6-3/h42,44-45,48H,4-41,43H2,1-3H3
InChIKeyAUWNWVUDXCZQTM-UHFFFAOYSA-N
XLogP13.18
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.23
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
CID 168999434
2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
CID 153333316
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(5-hydroxypentyl)amino]pentyl pentadecan-7-yl carbonate
CID 170390090
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal
CID 171814296
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755

Frequently Asked Questions

What is the IUPAC name of 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate?
The IUPAC name of 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate (CID 167145022) is 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate.
What is the SMILES notation for 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate?
The canonical SMILES for 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate is CCCCCCCCCOC(=O)OCCCCCCN(CCCCO)CCCCCCC(C=O)COC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate?
The InChIKey is AUWNWVUDXCZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO6/c1-4-7-10-13-16-22-31-40-51-46(50)52-41-32-23-21-28-37-47(38-29-30-39-48)36-27-20-19-24-33-44(42-49)43-53-45(34-25-17-14-11-8-5-2)35-26-18-15-12-9-6-3/h42,44-45,48H,4-41,43H2,1-3H3.
What are the key properties of 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate?
6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate has a molecular weight of 754.23 g/mol, XLogP of 13.18, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-formyl-8-heptadecan-9-yloxyoctyl)-(4-hydroxybutyl)amino]hexyl nonyl carbonate is sourced from PubChem (CID 167145022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).