9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate

C51H104N6O4 — CID 171539023

IUPAC9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
SMILESC=NN/C(N)=N\CNCCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C33H66N6O3.C18H38O/c1-4-6-7-8-12-17-23-31(5-2)42-32(41)24-18-13-11-15-20-27-39(26-19-14-9-10-16-21-29-40)28-22-25-36-30-37-33(34)38-35-3;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h29,31,36H,3-28,30H2,1-2H3,(H3,34,37,38);18H,4-17H2,1-3H3
InChIKeyWALYPMVHFGSPKG-UHFFFAOYSA-N
MW865.43 g/mol
LogP13.20
Rot. Bonds47

About 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate

9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate (PubChem CID 171539023) has the molecular formula C51H104N6O4 and a molecular weight of 865.43 g/mol. Its IUPAC name is 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
PubChem CID171539023
Molecular FormulaC51H104N6O4
Molecular Weight865.43 g/mol
Exact Mass864.81
IUPAC Name9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
SMILESC=NN/C(N)=N\CNCCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C33H66N6O3.C18H38O/c1-4-6-7-8-12-17-23-31(5-2)42-32(41)24-18-13-11-15-20-27-39(26-19-14-9-10-16-21-29-40)28-22-25-36-30-37-33(34)38-35-3;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h29,31,36H,3-28,30H2,1-2H3,(H3,34,37,38);18H,4-17H2,1-3H3
InChIKeyWALYPMVHFGSPKG-UHFFFAOYSA-N
XLogP13.20
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.43
LogP ≤ 513.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 170754828
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
octan-3-yl 18-oxooctadecanoate
CID 54280507
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710179
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478
butane;ethane;7-methoxytetradecane;propane;undecyl 6-(8-oxooctylamino)hexanoate
CID 168894548
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546

Frequently Asked Questions

What is the IUPAC name of 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate (CID 171539023) is 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate is C=NN/C(N)=N\CNCCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC.
What is the InChIKey of 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is WALYPMVHFGSPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N6O3.C18H38O/c1-4-6-7-8-12-17-23-31(5-2)42-32(41)24-18-13-11-15-20-27-39(26-19-14-9-10-16-21-29-40)28-22-25-36-30-37-33(34)38-35-3;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h29,31,36H,3-28,30H2,1-2H3,(H3,34,37,38);18H,4-17H2,1-3H3.
What are the key properties of 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 865.43 g/mol, XLogP of 13.20, 47 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 171539023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).