(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium

C36H44NS+ — CID 102356996

IUPAC(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium
SMILESCC(C)(C)c1cc(C[NH2+]CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H43NS/c1-34(2,3)32-24-28(25-33(26-32)35(4,5)6)27-37-22-23-38-36(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,24-26,37H,22-23,27H2,1-6H3/p+1
InChIKeyFWTWTSOPNJTOFU-UHFFFAOYSA-O
MW522.82 g/mol
LogP8.07
Rot. Bonds9

About (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium

(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium (PubChem CID 102356996) has the molecular formula C36H44NS+ and a molecular weight of 522.82 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium
PubChem CID102356996
Molecular FormulaC36H44NS+
Molecular Weight522.82 g/mol
Exact Mass522.32
IUPAC Name(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium
SMILESCC(C)(C)c1cc(C[NH2+]CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H43NS/c1-34(2,3)32-24-28(25-33(26-32)35(4,5)6)27-37-22-23-38-36(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,24-26,37H,22-23,27H2,1-6H3/p+1
InChIKeyFWTWTSOPNJTOFU-UHFFFAOYSA-O
XLogP8.07
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(3,5-ditert-butylphenyl)methyl-[3-[(3,5-ditert-butylphenyl)methylazaniumyl]propyl]azanium
CID 122366089
1-ethyl-3-(2-tritylsulfanylethyl)benzene
CID 130222223
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
4-carboxybutyl-[(3,5-ditert-butylphenyl)methyl]azanium chloride
CID 10991894
2-tritylsulfanylethanethiol
CID 59035458
N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine
CID 145004307
2-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylethanamine
CID 71583036
2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethanamine
CID 71339520
5-tritylsulfanylpentan-1-amine
CID 71533766
benzyl(butyl)azanium fluoride
CID 161148971
3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
CID 143030464
dibenzylazanium iodide
CID 15533239

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium?
The IUPAC name of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium (CID 102356996) is (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium is CC(C)(C)c1cc(C[NH2+]CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium?
The InChIKey is FWTWTSOPNJTOFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43NS/c1-34(2,3)32-24-28(25-33(26-32)35(4,5)6)27-37-22-23-38-36(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-21,24-26,37H,22-23,27H2,1-6H3/p+1.
What are the key properties of (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium?
(3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium has a molecular weight of 522.82 g/mol, XLogP of 8.07, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl-(2-tritylsulfanylethyl)azanium is sourced from PubChem (CID 102356996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).