nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C49H96N4O4 — CID 159360457

IUPACnonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(NC#N)N(C)C
InChIInChI=1S/C49H96N4O4/c1-6-9-12-15-18-27-34-44-56-48(54)39-30-23-19-25-32-41-53(43-35-38-47(51-45-50)52(4)5)42-33-26-20-24-31-40-49(55)57-46(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h46-47,51H,6-44H2,1-5H3
InChIKeyGRZABFQSXTWONW-UHFFFAOYSA-N
MW805.33 g/mol
LogP13.41
Rot. Bonds45

About nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 159360457) has the molecular formula C49H96N4O4 and a molecular weight of 805.33 g/mol. Its IUPAC name is nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID159360457
Molecular FormulaC49H96N4O4
Molecular Weight805.33 g/mol
Exact Mass804.74
IUPAC Namenonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(NC#N)N(C)C
InChIInChI=1S/C49H96N4O4/c1-6-9-12-15-18-27-34-44-56-48(54)39-30-23-19-25-32-41-53(43-35-38-47(51-45-50)52(4)5)42-33-26-20-24-31-40-49(55)57-46(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h46-47,51H,6-44H2,1-5H3
InChIKeyGRZABFQSXTWONW-UHFFFAOYSA-N
XLogP13.41
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.33
LogP ≤ 513.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
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
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 159360457) is nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(NC#N)N(C)C.
What is the InChIKey of nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is GRZABFQSXTWONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N4O4/c1-6-9-12-15-18-27-34-44-56-48(54)39-30-23-19-25-32-41-53(43-35-38-47(51-45-50)52(4)5)42-33-26-20-24-31-40-49(55)57-46(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h46-47,51H,6-44H2,1-5H3.
What are the key properties of nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 805.33 g/mol, XLogP of 13.41, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 159360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).