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

C31H35N3S — CID 162650787

IUPACN,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine
SMILESCCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H35N3S/c1-3-34(4-2)30-20-21-33-29(24-30)25-32-22-23-35-31(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-21,24,32H,3-4,22-23,25H2,1-2H3
InChIKeyLXLWLIVNDUEBNI-UHFFFAOYSA-N
MW481.71 g/mol
LogP6.74
Rot. Bonds12

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

N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine (PubChem CID 162650787) has the molecular formula C31H35N3S and a molecular weight of 481.71 g/mol. Its IUPAC name is N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine
PubChem CID162650787
Molecular FormulaC31H35N3S
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC NameN,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine
SMILESCCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H35N3S/c1-3-34(4-2)30-20-21-33-29(24-30)25-32-22-23-35-31(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-21,24,32H,3-4,22-23,25H2,1-2H3
InChIKeyLXLWLIVNDUEBNI-UHFFFAOYSA-N
XLogP6.74
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 56.74
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-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
The IUPAC name of N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine (CID 162650787) is N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine.
What is the SMILES notation for N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
The canonical SMILES for N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine is CCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
The InChIKey is LXLWLIVNDUEBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3S/c1-3-34(4-2)30-20-21-33-29(24-30)25-32-22-23-35-31(26-14-8-5-9-15-26,27-16-10-6-11-17-27)28-18-12-7-13-19-28/h5-21,24,32H,3-4,22-23,25H2,1-2H3.
What are the key properties of N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine?
N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine has a molecular weight of 481.71 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2-tritylsulfanylethylamino)methyl]pyridin-4-amine is sourced from PubChem (CID 162650787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).