nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C47H91N5O4 — CID 139376744

IUPACnonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(\N)NC#N
InChIInChI=1S/C47H91N5O4/c1-4-7-10-13-16-25-32-42-55-45(53)36-28-21-17-23-30-39-52(41-33-38-50-47(49)51-43-48)40-31-24-18-22-29-37-46(54)56-44(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h44H,4-42H2,1-3H3,(H3,49,50,51)
InChIKeyWXCHPYBZWKLWAI-UHFFFAOYSA-N
MW790.28 g/mol
LogP12.45
Rot. Bonds43

About nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 139376744) has the molecular formula C47H91N5O4 and a molecular weight of 790.28 g/mol. Its IUPAC name is nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID139376744
Molecular FormulaC47H91N5O4
Molecular Weight790.28 g/mol
Exact Mass789.71
IUPAC Namenonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(\N)NC#N
InChIInChI=1S/C47H91N5O4/c1-4-7-10-13-16-25-32-42-55-45(53)36-28-21-17-23-30-39-52(41-33-38-50-47(49)51-43-48)40-31-24-18-22-29-37-46(54)56-44(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h44H,4-42H2,1-3H3,(H3,49,50,51)
InChIKeyWXCHPYBZWKLWAI-UHFFFAOYSA-N
XLogP12.45
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.28
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 139376743
ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 177064195
nonyl 8-[[4-(cyanoamino)-4-(dimethylamino)butyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 159360457
nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475490
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
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 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 139376744) is nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(\N)NC#N.
What is the InChIKey of nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is WXCHPYBZWKLWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91N5O4/c1-4-7-10-13-16-25-32-42-55-45(53)36-28-21-17-23-30-39-52(41-33-38-50-47(49)51-43-48)40-31-24-18-22-29-37-46(54)56-44(34-26-19-14-11-8-5-2)35-27-20-15-12-9-6-3/h44H,4-42H2,1-3H3,(H3,49,50,51).
What are the key properties of nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 790.28 g/mol, XLogP of 12.45, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 139376744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).