N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine

C29H31N3S — CID 162663687

IUPACN,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine
SMILESCN(C)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H31N3S/c1-32(2)28-18-19-31-27(22-28)23-30-20-21-33-29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-19,22,30H,20-21,23H2,1-2H3
InChIKeyCYXNSZWTLALZKY-UHFFFAOYSA-N
MW453.66 g/mol
LogP5.96
Rot. Bonds10

About N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine

N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine (PubChem CID 162663687) has the molecular formula C29H31N3S and a molecular weight of 453.66 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine
PubChem CID162663687
Molecular FormulaC29H31N3S
Molecular Weight453.66 g/mol
Exact Mass453.22
IUPAC NameN,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine
SMILESCN(C)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H31N3S/c1-32(2)28-18-19-31-27(22-28)23-30-20-21-33-29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-19,22,30H,20-21,23H2,1-2H3
InChIKeyCYXNSZWTLALZKY-UHFFFAOYSA-N
XLogP5.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
The IUPAC name of N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine (CID 162663687) is N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
The canonical SMILES for N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine is CN(C)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
The InChIKey is CYXNSZWTLALZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3S/c1-32(2)28-18-19-31-27(22-28)23-30-20-21-33-29(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-19,22,30H,20-21,23H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine has a molecular weight of 453.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine is sourced from PubChem (CID 162663687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).