9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate

C50H102N2O4S — CID 156710094

IUPAC9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCSNCC.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C32H64N2O3S.C18H38O/c1-4-7-8-9-13-18-24-31(5-2)37-32(36)25-19-14-12-16-21-27-34(28-23-30-38-33-6-3)26-20-15-10-11-17-22-29-35;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h29,31,33H,4-28,30H2,1-3H3;18H,4-17H2,1-3H3
InChIKeyRWGGVOWGAQHODZ-UHFFFAOYSA-N
MW827.44 g/mol
LogP15.39
Rot. Bonds46

About 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate

9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate (PubChem CID 156710094) has the molecular formula C50H102N2O4S and a molecular weight of 827.44 g/mol. Its IUPAC name is 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
PubChem CID156710094
Molecular FormulaC50H102N2O4S
Molecular Weight827.44 g/mol
Exact Mass826.76
IUPAC Name9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCSNCC.CCCCCCCCC(CCCCCCCC)OC
InChIInChI=1S/C32H64N2O3S.C18H38O/c1-4-7-8-9-13-18-24-31(5-2)37-32(36)25-19-14-12-16-21-27-34(28-23-30-38-33-6-3)26-20-15-10-11-17-22-29-35;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h29,31,33H,4-28,30H2,1-3H3;18H,4-17H2,1-3H3
InChIKeyRWGGVOWGAQHODZ-UHFFFAOYSA-N
XLogP15.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.44
LogP ≤ 515.39
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
9-methoxyheptadecane;undecan-3-yl 8-[3-(1,2-oxazol-3-ylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710179
octan-3-yl 18-oxooctadecanoate
CID 54280507
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
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-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 171539023
heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710173
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate
CID 156710082

Frequently Asked Questions

What is the IUPAC name of 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate (CID 156710094) is 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate is CCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCSNCC.CCCCCCCCC(CCCCCCCC)OC.
What is the InChIKey of 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is RWGGVOWGAQHODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N2O3S.C18H38O/c1-4-7-8-9-13-18-24-31(5-2)37-32(36)25-19-14-12-16-21-27-34(28-23-30-38-33-6-3)26-20-15-10-11-17-22-29-35;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2/h29,31,33H,4-28,30H2,1-3H3;18H,4-17H2,1-3H3.
What are the key properties of 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate?
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 827.44 g/mol, XLogP of 15.39, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 156710094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).