3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine

C44H43NS2 — CID 76853663

IUPAC3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine
SMILESc1ccc(C(SCCCNCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H43NS2/c1-7-21-37(22-8-1)43(38-23-9-2-10-24-38,39-25-11-3-12-26-39)46-35-19-33-45-34-20-36-47-44(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,45H,19-20,33-36H2
InChIKeyBJUZLFBFDYMXBP-UHFFFAOYSA-N
MW649.97 g/mol
LogP10.81
Rot. Bonds16

About 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine

3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine (PubChem CID 76853663) has the molecular formula C44H43NS2 and a molecular weight of 649.97 g/mol. Its IUPAC name is 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine.

Molecular Properties

Compound Name3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine
PubChem CID76853663
Molecular FormulaC44H43NS2
Molecular Weight649.97 g/mol
Exact Mass649.28
IUPAC Name3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine
SMILESc1ccc(C(SCCCNCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H43NS2/c1-7-21-37(22-8-1)43(38-23-9-2-10-24-38,39-25-11-3-12-26-39)46-35-19-33-45-34-20-36-47-44(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,45H,19-20,33-36H2
InChIKeyBJUZLFBFDYMXBP-UHFFFAOYSA-N
XLogP10.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.97
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-3-phenylpropan-1-amine
CID 10430935
S-Tritylcysteamine
CID 262764
N-(2-(benzhydrylthio)ethyl)-3-phenylpropan-1-amine
CID 9975860
N-(2-(benzhydrylthio)ethyl)butan-1-amine
CID 76332746
3-(Tritylthio)propylamine
CID 24806228
4-[(Triphenylmethyl)sulfanyl]butan-1-amine
CID 24806229
(+/-)-N-(2-(benzhydrylsulfinyl)ethyl)-3-phenylpropan-1-amine
CID 53324070
2-(1,1,2-Triphenylethylsulfanyl)ethanamine
CID 66572336
Tiopropamine
CID 65812
2-(Tritylthio)ethylamine hydrochloride
CID 18427267
2-[Diphenyl-(4-phenylphenyl)methyl]sulfanylethanamine
CID 57380651
Bis(2-tritylsulfanylethyl)amine
CID 67207194

Frequently Asked Questions

What is the IUPAC name of 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine?
The IUPAC name of 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine (CID 76853663) is 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine.
What is the SMILES notation for 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine?
The canonical SMILES for 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine is c1ccc(C(SCCCNCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine?
The InChIKey is BJUZLFBFDYMXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43NS2/c1-7-21-37(22-8-1)43(38-23-9-2-10-24-38,39-25-11-3-12-26-39)46-35-19-33-45-34-20-36-47-44(40-27-13-4-14-28-40,41-29-15-5-16-30-41)42-31-17-6-18-32-42/h1-18,21-32,45H,19-20,33-36H2.
What are the key properties of 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine?
3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine has a molecular weight of 649.97 g/mol, XLogP of 10.81, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tritylsulfanyl-N-(3-tritylsulfanylpropyl)propan-1-amine is sourced from PubChem (CID 76853663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).