1,13-bis(tritylsulfanyl)tridecan-7-amine

C51H57NS2 — CID 138687409

IUPAC1,13-bis(tritylsulfanyl)tridecan-7-amine
SMILESNC(CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H57NS2/c52-49(39-23-1-3-25-41-53-50(43-27-11-5-12-28-43,44-29-13-6-14-30-44)45-31-15-7-16-32-45)40-24-2-4-26-42-54-51(46-33-17-8-18-34-46,47-35-19-9-20-36-47)48-37-21-10-22-38-48/h5-22,27-38,49H,1-4,23-26,39-42,52H2
InChIKeyWTRAGYFPGTWVAM-UHFFFAOYSA-N
MW748.16 g/mol
LogP13.67
Rot. Bonds22

About 1,13-bis(tritylsulfanyl)tridecan-7-amine

1,13-bis(tritylsulfanyl)tridecan-7-amine (PubChem CID 138687409) has the molecular formula C51H57NS2 and a molecular weight of 748.16 g/mol. Its IUPAC name is 1,13-bis(tritylsulfanyl)tridecan-7-amine.

Molecular Properties

Compound Name1,13-bis(tritylsulfanyl)tridecan-7-amine
PubChem CID138687409
Molecular FormulaC51H57NS2
Molecular Weight748.16 g/mol
Exact Mass747.39
IUPAC Name1,13-bis(tritylsulfanyl)tridecan-7-amine
SMILESNC(CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H57NS2/c52-49(39-23-1-3-25-41-53-50(43-27-11-5-12-28-43,44-29-13-6-14-30-44)45-31-15-7-16-32-45)40-24-2-4-26-42-54-51(46-33-17-8-18-34-46,47-35-19-9-20-36-47)48-37-21-10-22-38-48/h5-22,27-38,49H,1-4,23-26,39-42,52H2
InChIKeyWTRAGYFPGTWVAM-UHFFFAOYSA-N
XLogP13.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.16
LogP ≤ 513.67
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

1-tritylsulfanyldodecan-6-amine
CID 23042213
5-tritylsulfanylpentan-1-amine
CID 71533766
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
2-tritylsulfanylethanethiol
CID 59035458
1-phenyl-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116627210
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
CID 46939497
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
[2-[2-[5,5-bis(phenylmethoxy)pentoxy]ethoxy]ethylsulfanyl-diphenylmethyl]benzene
CID 58664656
(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid
CID 71498324

Frequently Asked Questions

What is the IUPAC name of 1,13-bis(tritylsulfanyl)tridecan-7-amine?
The IUPAC name of 1,13-bis(tritylsulfanyl)tridecan-7-amine (CID 138687409) is 1,13-bis(tritylsulfanyl)tridecan-7-amine.
What is the SMILES notation for 1,13-bis(tritylsulfanyl)tridecan-7-amine?
The canonical SMILES for 1,13-bis(tritylsulfanyl)tridecan-7-amine is NC(CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,13-bis(tritylsulfanyl)tridecan-7-amine?
The InChIKey is WTRAGYFPGTWVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57NS2/c52-49(39-23-1-3-25-41-53-50(43-27-11-5-12-28-43,44-29-13-6-14-30-44)45-31-15-7-16-32-45)40-24-2-4-26-42-54-51(46-33-17-8-18-34-46,47-35-19-9-20-36-47)48-37-21-10-22-38-48/h5-22,27-38,49H,1-4,23-26,39-42,52H2.
What are the key properties of 1,13-bis(tritylsulfanyl)tridecan-7-amine?
1,13-bis(tritylsulfanyl)tridecan-7-amine has a molecular weight of 748.16 g/mol, XLogP of 13.67, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis(tritylsulfanyl)tridecan-7-amine is sourced from PubChem (CID 138687409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).