N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline

C30H32N2S — CID 162659194

IUPACN,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline
SMILESCN(C)c1cccc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H32N2S/c1-32(2)29-20-12-13-25(23-29)24-31-21-22-33-30(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-20,23,31H,21-22,24H2,1-2H3
InChIKeyIKSFZRHJBOKZHA-UHFFFAOYSA-N
MW452.67 g/mol
LogP6.57
Rot. Bonds10

About N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline

N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline (PubChem CID 162659194) has the molecular formula C30H32N2S and a molecular weight of 452.67 g/mol. Its IUPAC name is N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline
PubChem CID162659194
Molecular FormulaC30H32N2S
Molecular Weight452.67 g/mol
Exact Mass452.23
IUPAC NameN,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline
SMILESCN(C)c1cccc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C30H32N2S/c1-32(2)29-20-12-13-25(23-29)24-31-21-22-33-30(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-20,23,31H,21-22,24H2,1-2H3
InChIKeyIKSFZRHJBOKZHA-UHFFFAOYSA-N
XLogP6.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 56.57
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'}

Analyze N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline?
The IUPAC name of N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline (CID 162659194) is N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline?
The canonical SMILES for N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline is CN(C)c1cccc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline?
The InChIKey is IKSFZRHJBOKZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2S/c1-32(2)29-20-12-13-25(23-29)24-31-21-22-33-30(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-20,23,31H,21-22,24H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline?
N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline has a molecular weight of 452.67 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(2-tritylsulfanylethylamino)methyl]aniline is sourced from PubChem (CID 162659194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).