ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane

C51H106INO5 — CID 167495428

IUPACethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
SMILESCC.CCCCCCCCC(CCCCCC)COC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCO)CCCCCC=O.CI
InChIInChI=1S/C31H61NO4.C17H36O.C2H6.CH3I/c1-3-5-7-9-10-15-22-30(21-14-8-6-4-2)29-36-31(35)23-16-13-18-25-32(26-20-28-34)24-17-11-12-19-27-33;1-4-6-8-10-11-13-15-17(16-18-3)14-12-9-7-5-2;2*1-2/h27,30,34H,3-26,28-29H2,1-2H3;17H,4-16H2,1-3H3;1-2H3;1H3
InChIKeyJGFZFOJYPFSXRX-UHFFFAOYSA-N
MW940.31 g/mol
LogP15.92
Rot. Bonds43

About ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane

ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane (PubChem CID 167495428) has the molecular formula C51H106INO5 and a molecular weight of 940.31 g/mol. Its IUPAC name is ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane.

Molecular Properties

Compound Nameethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
PubChem CID167495428
Molecular FormulaC51H106INO5
Molecular Weight940.31 g/mol
Exact Mass939.71
IUPAC Nameethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
SMILESCC.CCCCCCCCC(CCCCCC)COC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCO)CCCCCC=O.CI
InChIInChI=1S/C31H61NO4.C17H36O.C2H6.CH3I/c1-3-5-7-9-10-15-22-30(21-14-8-6-4-2)29-36-31(35)23-16-13-18-25-32(26-20-28-34)24-17-11-12-19-27-33;1-4-6-8-10-11-13-15-17(16-18-3)14-12-9-7-5-2;2*1-2/h27,30,34H,3-26,28-29H2,1-2H3;17H,4-16H2,1-3H3;1-2H3;1H3
InChIKeyJGFZFOJYPFSXRX-UHFFFAOYSA-N
XLogP15.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.31
LogP ≤ 515.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane with MolForge

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Related Compounds

ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
CID 176689604
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054

Frequently Asked Questions

What is the IUPAC name of ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane?
The IUPAC name of ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane (CID 167495428) is ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane.
What is the SMILES notation for ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane?
The canonical SMILES for ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane is CC.CCCCCCCCC(CCCCCC)COC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCO)CCCCCC=O.CI.
What is the InChIKey of ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane?
The InChIKey is JGFZFOJYPFSXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4.C17H36O.C2H6.CH3I/c1-3-5-7-9-10-15-22-30(21-14-8-6-4-2)29-36-31(35)23-16-13-18-25-32(26-20-28-34)24-17-11-12-19-27-33;1-4-6-8-10-11-13-15-17(16-18-3)14-12-9-7-5-2;2*1-2/h27,30,34H,3-26,28-29H2,1-2H3;17H,4-16H2,1-3H3;1-2H3;1H3.
What are the key properties of ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane?
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane has a molecular weight of 940.31 g/mol, XLogP of 15.92, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane is sourced from PubChem (CID 167495428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).