N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine

C27H26N2S — CID 162646603

IUPACN-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine
SMILESc1ccc(C(SCCNCc2ccccn2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N2S/c1-4-12-23(13-5-1)27(24-14-6-2-7-15-24,25-16-8-3-9-17-25)30-21-20-28-22-26-18-10-11-19-29-26/h1-19,28H,20-22H2
InChIKeyOIVXPYXDLHRGHL-UHFFFAOYSA-N
MW410.59 g/mol
LogP5.90
Rot. Bonds9

About N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine

N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine (PubChem CID 162646603) has the molecular formula C27H26N2S and a molecular weight of 410.59 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine
PubChem CID162646603
Molecular FormulaC27H26N2S
Molecular Weight410.59 g/mol
Exact Mass410.18
IUPAC NameN-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine
SMILESc1ccc(C(SCCNCc2ccccn2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26N2S/c1-4-12-23(13-5-1)27(24-14-6-2-7-15-24,25-16-8-3-9-17-25)30-21-20-28-22-26-18-10-11-19-29-26/h1-19,28H,20-22H2
InChIKeyOIVXPYXDLHRGHL-UHFFFAOYSA-N
XLogP5.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine?
The IUPAC name of N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine (CID 162646603) is N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine is c1ccc(C(SCCNCc2ccccn2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine?
The InChIKey is OIVXPYXDLHRGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2S/c1-4-12-23(13-5-1)27(24-14-6-2-7-15-24,25-16-8-3-9-17-25)30-21-20-28-22-26-18-10-11-19-29-26/h1-19,28H,20-22H2.
What are the key properties of N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine?
N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine has a molecular weight of 410.59 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-2-tritylsulfanylethanamine is sourced from PubChem (CID 162646603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).