N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine

C48H52N2S2 — CID 21192173

IUPACN,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine
SMILESCC(C)(CNCCNCC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H52N2S2/c1-45(2,51-47(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41)37-49-35-36-50-38-46(3,4)52-48(42-29-17-8-18-30-42,43-31-19-9-20-32-43)44-33-21-10-22-34-44/h5-34,49-50H,35-38H2,1-4H3
InChIKeyCHMOFUPEUXLXRW-UHFFFAOYSA-N
MW721.09 g/mol
LogP11.17
Rot. Bonds17

About N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine

N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine (PubChem CID 21192173) has the molecular formula C48H52N2S2 and a molecular weight of 721.09 g/mol. Its IUPAC name is N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine
PubChem CID21192173
Molecular FormulaC48H52N2S2
Molecular Weight721.09 g/mol
Exact Mass720.36
IUPAC NameN,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine
SMILESCC(C)(CNCCNCC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H52N2S2/c1-45(2,51-47(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41)37-49-35-36-50-38-46(3,4)52-48(42-29-17-8-18-30-42,43-31-19-9-20-32-43)44-33-21-10-22-34-44/h5-34,49-50H,35-38H2,1-4H3
InChIKeyCHMOFUPEUXLXRW-UHFFFAOYSA-N
XLogP11.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.09
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-[(2-methyl-2-tritylsulfanylpropyl)-[2-[(2-methyl-2-tritylsulfanylpropyl)amino]ethyl]amino]pentanoic acid
CID 54138276
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
1-(2-aminoethylamino)-2-phenylpropan-2-ol
CID 62374351
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
N-(3-ethylsulfanylpropyl)-2-methyl-2-phenylpropan-1-amine
CID 113373332
N-(2-methyl-2-phenylpropyl)hexan-1-amine
CID 63451792
N-(2-methyl-2-phenylpropyl)nonan-1-amine
CID 63491686
2-ethyl-2-phenyl-N-propylbutan-1-amine
CID 62596576
1-[[diphenyl-(4-propylphenyl)methyl]sulfanyl-diphenylmethyl]-4-propylbenzene
CID 54444176
2-methyl-2-methylsulfanyl-N-(2-phenylmethoxyethyl)propan-1-amine
CID 130536878
N,N-dimethyl-3-[(2-methyl-2-phenylpropyl)amino]propanamide
CID 54886707
3-[(2-hydroxy-2-phenylpropyl)amino]-N,N-dimethylpropanamide
CID 62375011

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine (CID 21192173) is N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine is CC(C)(CNCCNCC(C)(C)SC(c1ccccc1)(c1ccccc1)c1ccccc1)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine?
The InChIKey is CHMOFUPEUXLXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2S2/c1-45(2,51-47(39-23-11-5-12-24-39,40-25-13-6-14-26-40)41-27-15-7-16-28-41)37-49-35-36-50-38-46(3,4)52-48(42-29-17-8-18-30-42,43-31-19-9-20-32-43)44-33-21-10-22-34-44/h5-34,49-50H,35-38H2,1-4H3.
What are the key properties of N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine?
N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine has a molecular weight of 721.09 g/mol, XLogP of 11.17, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methyl-2-tritylsulfanylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 21192173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).