N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)

C26H28F6N2O4S — CID 158269014

About N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)

N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158269014) has the molecular formula C26H28F6N2O4S and a molecular weight of 578.58 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158269014
• Molecular Formula: C26H28F6N2O4S
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.17
• IUPAC Name: N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N2S.2C2HF3O2/c1-24(2)15-7-14-23-17-20-10-5-6-11-22(20)25-21-13-12-18-8-3-4-9-19(18)16-21;2*3-2(4,5)1(6)7/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3;2*(H,6,7)
• InChIKey: UIFZEACJJRDACA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) (CID 158269014) is N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UIFZEACJJRDACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S.2C2HF3O2/c1-24(2)15-7-14-23-17-20-10-5-6-11-22(20)25-21-13-12-18-8-3-4-9-19(18)16-21;2*3-2(4,5)1(6)7/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3;2*(H,6,7).

What are the key properties of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?

N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158269014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).