1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate

C50H99NO5S2 — CID 171811931

IUPAC1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCCCCCCC)N(C)CCCCO
InChIInChI=1S/C50H99NO5S2/c1-6-10-14-18-20-28-38-49(53)55-47(36-26-16-12-8-3)44-57-42-32-22-24-34-46(51(5)40-30-31-41-52)35-25-23-33-43-58-45-48(37-27-17-13-9-4)56-50(54)39-29-21-19-15-11-7-2/h46-48,52H,6-45H2,1-5H3
InChIKeyNYRHHFIVCOQQMH-UHFFFAOYSA-N
MW858.48 g/mol
LogP14.91
Rot. Bonds47

About 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate

1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate (PubChem CID 171811931) has the molecular formula C50H99NO5S2 and a molecular weight of 858.48 g/mol. Its IUPAC name is 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate.

Molecular Properties

Compound Name1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
PubChem CID171811931
Molecular FormulaC50H99NO5S2
Molecular Weight858.48 g/mol
Exact Mass857.70
IUPAC Name1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCCCCCCC)N(C)CCCCO
InChIInChI=1S/C50H99NO5S2/c1-6-10-14-18-20-28-38-49(53)55-47(36-26-16-12-8-3)44-57-42-32-22-24-34-46(51(5)40-30-31-41-52)35-25-23-33-43-58-45-48(37-27-17-13-9-4)56-50(54)39-29-21-19-15-11-7-2/h46-48,52H,6-45H2,1-5H3
InChIKeyNYRHHFIVCOQQMH-UHFFFAOYSA-N
XLogP14.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.48
LogP ≤ 514.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate with MolForge

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Related Compounds

1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
CID 171811980
[7-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]-12-decanoyloxy-1,13-bis(heptylsulfanyl)tridecan-2-yl] decanoate
CID 171487419
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-[2-(2-hydroxyethoxy)ethyl-methylamino]undecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
CID 171811976
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
[7-[2-(6-decanoyloxy-7-hexylsulfanylheptyl)-5-[[4-hydroxybutyl(methyl)amino]methyl]-1,3-dioxan-2-yl]-1-hexylsulfanylheptan-2-yl] decanoate
CID 171487416
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate?
The IUPAC name of 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate (CID 171811931) is 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate.
What is the SMILES notation for 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate?
The canonical SMILES for 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate is CCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCCCCCCC)N(C)CCCCO.
What is the InChIKey of 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate?
The InChIKey is NYRHHFIVCOQQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99NO5S2/c1-6-10-14-18-20-28-38-49(53)55-47(36-26-16-12-8-3)44-57-42-32-22-24-34-46(51(5)40-30-31-41-52)35-25-23-33-43-58-45-48(37-27-17-13-9-4)56-50(54)39-29-21-19-15-11-7-2/h46-48,52H,6-45H2,1-5H3.
What are the key properties of 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate?
1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate has a molecular weight of 858.48 g/mol, XLogP of 14.91, 47 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate is sourced from PubChem (CID 171811931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).