(E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride

C38H42Cl2F6N2O6 — CID 139119301

IUPAC(E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride
SMILESC[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)/C=C/C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/2C17H18F3NO.C4H4O4.2ClH/c2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8;;/h2*2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8);2*1H/b;;2-1+;;/t2*16-;;;/m10.../s1
InChIKeyJXDJZDLWCYSLDZ-BGVFYWDUSA-N
MW807.66 g/mol
LogP0.54
Rot. Bonds14

About (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride

(E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride (PubChem CID 139119301) has the molecular formula C38H42Cl2F6N2O6 and a molecular weight of 807.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride
PubChem CID139119301
Molecular FormulaC38H42Cl2F6N2O6
Molecular Weight807.66 g/mol
Exact Mass806.23
IUPAC Name(E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride
SMILESC[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)/C=C/C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/2C17H18F3NO.C4H4O4.2ClH/c2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8;;/h2*2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8);2*1H/b;;2-1+;;/t2*16-;;;/m10.../s1
InChIKeyJXDJZDLWCYSLDZ-BGVFYWDUSA-N
XLogP0.54
TPSA126.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.66
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride with MolForge

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Related Compounds

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N',N'-bis[[4-(3-phenylpropoxy)phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796778
N',N'-bis[[4-(2-phenylethoxy)phenyl]methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796755
N',N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796756
N',N'-bis[[4-(3-phenylpropoxy)phenyl]methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796768
N',N'-bis[[4-(2-phenylethoxy)phenyl]methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796769
N',N'-bis[(4-phenylmethoxyphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796801
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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
The IUPAC name of (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride (CID 139119301) is (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
The canonical SMILES for (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride is C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.C[NH2+]CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.O=C(O)/C=C/C(=O)O.[Cl-].[Cl-].
What is the InChIKey of (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
The InChIKey is JXDJZDLWCYSLDZ-BGVFYWDUSA-N. The full InChI is InChI=1S/2C17H18F3NO.C4H4O4.2ClH/c2*1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;5-3(6)1-2-4(7)8;;/h2*2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8);2*1H/b;;2-1+;;/t2*16-;;;/m10.../s1.
What are the key properties of (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride?
(E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride has a molecular weight of 807.66 g/mol, XLogP of 0.54, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;methyl-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;dichloride is sourced from PubChem (CID 139119301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).