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

C31H30F6N2O4S — CID 162316314

IUPACN'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCNCc1ccccc1Sc1ccc2ccccc2c1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2S.2C2HF3O2/c1-29(25-13-3-2-4-14-25)19-9-18-28-21-24-12-7-8-15-27(24)30-26-17-16-22-10-5-6-11-23(22)20-26;2*3-2(4,5)1(6)7/h2-8,10-17,20,28H,9,18-19,21H2,1H3;2*(H,6,7)
InChIKeyOHMCXURSMALQLU-UHFFFAOYSA-N
MW640.65 g/mol
LogP7.87
Rot. Bonds9

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

N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162316314) has the molecular formula C31H30F6N2O4S and a molecular weight of 640.65 g/mol. Its IUPAC name is N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162316314
Molecular FormulaC31H30F6N2O4S
Molecular Weight640.65 g/mol
Exact Mass640.18
IUPAC NameN'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCNCc1ccccc1Sc1ccc2ccccc2c1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N2S.2C2HF3O2/c1-29(25-13-3-2-4-14-25)19-9-18-28-21-24-12-7-8-15-27(24)30-26-17-16-22-10-5-6-11-23(22)20-26;2*3-2(4,5)1(6)7/h2-8,10-17,20,28H,9,18-19,21H2,1H3;2*(H,6,7)
InChIKeyOHMCXURSMALQLU-UHFFFAOYSA-N
XLogP7.87
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) (CID 162316314) is N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) is CN(CCCNCc1ccccc1Sc1ccc2ccccc2c1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OHMCXURSMALQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S.2C2HF3O2/c1-29(25-13-3-2-4-14-25)19-9-18-28-21-24-12-7-8-15-27(24)30-26-17-16-22-10-5-6-11-23(22)20-26;2*3-2(4,5)1(6)7/h2-8,10-17,20,28H,9,18-19,21H2,1H3;2*(H,6,7).
What are the key properties of N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 640.65 g/mol, XLogP of 7.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]-N'-phenylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162316314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).