6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate

C38H75NO5S2 — CID 177036212

IUPAC6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate
SMILESCCCCCCCCCCSC(CCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(S)CCCC
InChIInChI=1S/C38H75NO5S2/c1-4-7-10-11-12-13-18-25-34-46-36(27-9-6-3)38(42)44-33-24-17-15-20-29-39(30-21-22-31-40)28-19-14-16-23-32-43-37(41)35(45)26-8-5-2/h35-36,40,45H,4-34H2,1-3H3
InChIKeyDHVBPJFVEHGJRL-UHFFFAOYSA-N
MW690.15 g/mol
LogP10.19
Rot. Bonds36

About 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate

6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate (PubChem CID 177036212) has the molecular formula C38H75NO5S2 and a molecular weight of 690.15 g/mol. Its IUPAC name is 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate.

Molecular Properties

Compound Name6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate
PubChem CID177036212
Molecular FormulaC38H75NO5S2
Molecular Weight690.15 g/mol
Exact Mass689.51
IUPAC Name6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate
SMILESCCCCCCCCCCSC(CCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(S)CCCC
InChIInChI=1S/C38H75NO5S2/c1-4-7-10-11-12-13-18-25-34-46-36(27-9-6-3)38(42)44-33-24-17-15-20-29-39(30-21-22-31-40)28-19-14-16-23-32-43-37(41)35(45)26-8-5-2/h35-36,40,45H,4-34H2,1-3H3
InChIKeyDHVBPJFVEHGJRL-UHFFFAOYSA-N
XLogP10.19
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.15
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate with MolForge

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Related Compounds

6-[4-hydroxybutyl-[6-(2-methylpentoxy)-6-octoxyhexyl]amino]hexyl 2-decylsulfanylhexanoate;methylsulfanylmethane
CID 170742967
6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
CID 170743269
6-[[6-[[dimethyl(octyl)silyl]oxy-dimethylsilyl]oxy-6-octoxyhexyl]-(4-hydroxybutyl)amino]hexyl 2-pentylsulfanyldecanoate
CID 175993053
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
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
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
octyl 2-sulfanyldecanoate;stannane
CID 173438957

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate?
The IUPAC name of 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate (CID 177036212) is 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate.
What is the SMILES notation for 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate?
The canonical SMILES for 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate is CCCCCCCCCCSC(CCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(S)CCCC.
What is the InChIKey of 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate?
The InChIKey is DHVBPJFVEHGJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO5S2/c1-4-7-10-11-12-13-18-25-34-46-36(27-9-6-3)38(42)44-33-24-17-15-20-29-39(30-21-22-31-40)28-19-14-16-23-32-43-37(41)35(45)26-8-5-2/h35-36,40,45H,4-34H2,1-3H3.
What are the key properties of 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate?
6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate has a molecular weight of 690.15 g/mol, XLogP of 10.19, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-decylsulfanylhexanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-sulfanylhexanoate is sourced from PubChem (CID 177036212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).