2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C50H55N3OS2 — CID 11828805

IUPAC2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCN(CC)CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H55N3OS2/c1-3-52(4-2)36-37-53(38-40-56-50(45-29-17-8-18-30-45,46-31-19-9-20-32-46)47-33-21-10-22-34-47)41-48(54)51-35-39-55-49(42-23-11-5-12-24-42,43-25-13-6-14-26-43)44-27-15-7-16-28-44/h5-34H,3-4,35-41H2,1-2H3,(H,51,54)
InChIKeyIAHLDMYJAZERBQ-UHFFFAOYSA-N
MW778.14 g/mol
LogP10.20
Rot. Bonds21

About 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 11828805) has the molecular formula C50H55N3OS2 and a molecular weight of 778.14 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID11828805
Molecular FormulaC50H55N3OS2
Molecular Weight778.14 g/mol
Exact Mass777.38
IUPAC Name2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCN(CC)CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H55N3OS2/c1-3-52(4-2)36-37-53(38-40-56-50(45-29-17-8-18-30-45,46-31-19-9-20-32-46)47-33-21-10-22-34-47)41-48(54)51-35-39-55-49(42-23-11-5-12-24-42,43-25-13-6-14-26-43)44-27-15-7-16-28-44/h5-34H,3-4,35-41H2,1-2H3,(H,51,54)
InChIKeyIAHLDMYJAZERBQ-UHFFFAOYSA-N
XLogP10.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.14
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 72545824
2-[6-(1,3-dihydroisoindol-2-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 89114676
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
2-[3-(3-naphthalen-2-yl-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl)propyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11366664
tert-butyl N-[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-N-[2-(prop-2-enoxycarbonylamino)ethyl]carbamate
CID 131732136
N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
2-(diethylamino)-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 3060147
1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea
CID 88655663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 11828805) is 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CCN(CC)CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is IAHLDMYJAZERBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N3OS2/c1-3-52(4-2)36-37-53(38-40-56-50(45-29-17-8-18-30-45,46-31-19-9-20-32-46)47-33-21-10-22-34-47)41-48(54)51-35-39-55-49(42-23-11-5-12-24-42,43-25-13-6-14-26-43)44-27-15-7-16-28-44/h5-34H,3-4,35-41H2,1-2H3,(H,51,54).
What are the key properties of 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 778.14 g/mol, XLogP of 10.20, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 11828805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).