N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid

C21H27NO4S — CID 3062948

IUPACN,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid
SMILESCCN(CC)CCC(Sc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NS.C2H2O4/c1-3-20(4-2)16-15-19(17-11-7-5-8-12-17)21-18-13-9-6-10-14-18;3-1(4)2(5)6/h5-14,19H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCSDPWDJVKXSDOW-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.41
Rot. Bonds8

About N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid

N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid (PubChem CID 3062948) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid
PubChem CID3062948
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid
SMILESCCN(CC)CCC(Sc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NS.C2H2O4/c1-3-20(4-2)16-15-19(17-11-7-5-8-12-17)21-18-13-9-6-10-14-18;3-1(4)2(5)6/h5-14,19H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCSDPWDJVKXSDOW-UHFFFAOYSA-N
XLogP4.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid?
The IUPAC name of N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid (CID 3062948) is N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid.
What is the SMILES notation for N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid?
The canonical SMILES for N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid is CCN(CC)CCC(Sc1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid?
The InChIKey is CSDPWDJVKXSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS.C2H2O4/c1-3-20(4-2)16-15-19(17-11-7-5-8-12-17)21-18-13-9-6-10-14-18;3-1(4)2(5)6/h5-14,19H,3-4,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid?
N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid has a molecular weight of 389.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-phenyl-3-phenylsulfanylpropan-1-amine;oxalic acid is sourced from PubChem (CID 3062948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).