6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane

C48H99NO5S2 — CID 170742967

IUPAC6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane
SMILESCCCCCCCCCCSC(CCCC)C(=O)OCCCCCCN(CCCCO)CCCCCC(OCCCCCCCC)OCC(C)CCC.CSC
InChIInChI=1S/C46H93NO5S.C2H6S/c1-6-10-13-15-17-18-22-31-41-53-44(33-12-8-3)46(49)51-40-30-21-19-25-35-47(37-27-28-38-48)36-26-23-24-34-45(52-42-43(5)32-9-4)50-39-29-20-16-14-11-7-2;1-3-2/h43-45,48H,6-42H2,1-5H3;1-2H3
InChIKeyHBEHIFJBRMPUMG-UHFFFAOYSA-N
MW834.46 g/mol
LogP14.29
Rot. Bonds44

About 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane

6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane (PubChem CID 170742967) has the molecular formula C48H99NO5S2 and a molecular weight of 834.46 g/mol. Its IUPAC name is 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane.

Molecular Properties

Compound Name6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane
PubChem CID170742967
Molecular FormulaC48H99NO5S2
Molecular Weight834.46 g/mol
Exact Mass833.70
IUPAC Name6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane
SMILESCCCCCCCCCCSC(CCCC)C(=O)OCCCCCCN(CCCCO)CCCCCC(OCCCCCCCC)OCC(C)CCC.CSC
InChIInChI=1S/C46H93NO5S.C2H6S/c1-6-10-13-15-17-18-22-31-41-53-44(33-12-8-3)46(49)51-40-30-21-19-25-35-47(37-27-28-38-48)36-26-23-24-34-45(52-42-43(5)32-9-4)50-39-29-20-16-14-11-7-2;1-3-2/h43-45,48H,6-42H2,1-5H3;1-2H3
InChIKeyHBEHIFJBRMPUMG-UHFFFAOYSA-N
XLogP14.29
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.46
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane with MolForge

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Related Compounds

6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate
CID 177036212
6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate
CID 175993053
6-[4-hydroxybutyl-[6-(1-propoxyoctoxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 170743016
6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
CID 170743269
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
CID 174157288

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane?
The IUPAC name of 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane (CID 170742967) is 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane.
What is the SMILES notation for 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane?
The canonical SMILES for 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane is CCCCCCCCCCSC(CCCC)C(=O)OCCCCCCN(CCCCO)CCCCCC(OCCCCCCCC)OCC(C)CCC.CSC.
What is the InChIKey of 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane?
The InChIKey is HBEHIFJBRMPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93NO5S.C2H6S/c1-6-10-13-15-17-18-22-31-41-53-44(33-12-8-3)46(49)51-40-30-21-19-25-35-47(37-27-28-38-48)36-26-23-24-34-45(52-42-43(5)32-9-4)50-39-29-20-16-14-11-7-2;1-3-2/h43-45,48H,6-42H2,1-5H3;1-2H3.
What are the key properties of 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane?
6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane has a molecular weight of 834.46 g/mol, XLogP of 14.29, 44 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane is sourced from PubChem (CID 170742967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).