4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine

C32H64N2O2S4 — CID 149217383

IUPAC4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine
SMILESCC(C)(C)CCCCC(CC(C)(CCSSCCN1CCOCC1)CCC(C)(C)C)SSCCN1CCOCC1
InChIInChI=1S/C32H64N2O2S4/c1-30(2,3)11-9-8-10-29(40-39-27-20-34-17-23-36-24-18-34)28-32(7,13-12-31(4,5)6)14-25-37-38-26-19-33-15-21-35-22-16-33/h29H,8-28H2,1-7H3
InChIKeyXHTQADYXHLNHDK-UHFFFAOYSA-N
MW637.14 g/mol
LogP9.00
Rot. Bonds20

About 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine

4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine (PubChem CID 149217383) has the molecular formula C32H64N2O2S4 and a molecular weight of 637.14 g/mol. Its IUPAC name is 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine
PubChem CID149217383
Molecular FormulaC32H64N2O2S4
Molecular Weight637.14 g/mol
Exact Mass636.39
IUPAC Name4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine
SMILESCC(C)(C)CCCCC(CC(C)(CCSSCCN1CCOCC1)CCC(C)(C)C)SSCCN1CCOCC1
InChIInChI=1S/C32H64N2O2S4/c1-30(2,3)11-9-8-10-29(40-39-27-20-34-17-23-36-24-18-34)28-32(7,13-12-31(4,5)6)14-25-37-38-26-19-33-15-21-35-22-16-33/h29H,8-28H2,1-7H3
InChIKeyXHTQADYXHLNHDK-UHFFFAOYSA-N
XLogP9.00
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-dimethylpropyldisulfanyl)ethyl]morpholine
CID 118259793
4-[2-(3,3,6-trimethylheptyldisulfanyl)ethyl]morpholine
CID 126560737
S-(3,3-dimethylbutyl) 3-morpholin-4-ylpropanethioate
CID 123525707
4-(4-ethyl-4-methylhexyl)morpholine
CID 134251117
4-(2-hydroxysulfanylethyl)morpholine
CID 166162246
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 110899952
4-[2-[2-(disulfanyl)propan-2-ylsulfanyl]ethyl]morpholine
CID 134232913
4-[2-(4,4-dimethylpentoxy)ethyl]morpholine;N-methylethanamine
CID 142623125
4-(3-methylsulfanylpropyl)morpholine
CID 2247110
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
4,4-dimethyl-1-morpholin-4-ylpentan-3-ol
CID 62622858
2,2-dimethyl-6-morpholin-4-ylhexanoic acid
CID 106713869

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine (CID 149217383) is 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine is CC(C)(C)CCCCC(CC(C)(CCSSCCN1CCOCC1)CCC(C)(C)C)SSCCN1CCOCC1.
What is the InChIKey of 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine?
The InChIKey is XHTQADYXHLNHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N2O2S4/c1-30(2,3)11-9-8-10-29(40-39-27-20-34-17-23-36-24-18-34)28-32(7,13-12-31(4,5)6)14-25-37-38-26-19-33-15-21-35-22-16-33/h29H,8-28H2,1-7H3.
What are the key properties of 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine?
4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine has a molecular weight of 637.14 g/mol, XLogP of 9.00, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(3,3-dimethylbutyl)-3,10,10-trimethyl-5-(2-morpholin-4-ylethyldisulfanyl)undecyl]disulfanyl]ethyl]morpholine is sourced from PubChem (CID 149217383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).