heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate

C46H91NO6 — CID 176602883

IUPACheptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCCOC(=O)OCCCCCCN(CCCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO6/c1-6-9-12-15-18-24-31-41-51-45(50)52-42-32-25-23-30-38-47(39-33-40-48)37-29-22-21-28-36-46(4,5)44(49)53-43(34-26-19-16-13-10-7-2)35-27-20-17-14-11-8-3/h43,48H,6-42H2,1-5H3
InChIKeyLJXCZAKBNIICTP-UHFFFAOYSA-N
MW754.23 g/mol
LogP13.52
Rot. Bonds41

About heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate

heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate (PubChem CID 176602883) has the molecular formula C46H91NO6 and a molecular weight of 754.23 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate
PubChem CID176602883
Molecular FormulaC46H91NO6
Molecular Weight754.23 g/mol
Exact Mass753.68
IUPAC Nameheptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate
SMILESCCCCCCCCCOC(=O)OCCCCCCN(CCCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO6/c1-6-9-12-15-18-24-31-41-51-45(50)52-42-32-25-23-30-38-47(39-33-40-48)37-29-22-21-28-36-46(4,5)44(49)53-43(34-26-19-16-13-10-7-2)35-27-20-17-14-11-8-3/h43,48H,6-42H2,1-5H3
InChIKeyLJXCZAKBNIICTP-UHFFFAOYSA-N
XLogP13.52
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.23
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate with MolForge

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Related Compounds

nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
CID 176602668
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-2,2-dimethyloctanoate
CID 176602392
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
dioctyl 2-[6-[decyl(3-hydroxypropyl)amino]hexyl]-2-methylpropanedioate
CID 170431276
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
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
dioctyl 2-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octyl]-2-methylpropanedioate
CID 170431569

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate?
The IUPAC name of heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate (CID 176602883) is heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate is CCCCCCCCCOC(=O)OCCCCCCN(CCCO)CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate?
The InChIKey is LJXCZAKBNIICTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO6/c1-6-9-12-15-18-24-31-41-51-45(50)52-42-32-25-23-30-38-47(39-33-40-48)37-29-22-21-28-36-46(4,5)44(49)53-43(34-26-19-16-13-10-7-2)35-27-20-17-14-11-8-3/h43,48H,6-42H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate?
heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate has a molecular weight of 754.23 g/mol, XLogP of 13.52, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-hydroxypropyl(6-nonoxycarbonyloxyhexyl)amino]-2,2-dimethyloctanoate is sourced from PubChem (CID 176602883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).