[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C34H39F3N4O4S2 — CID 140729154

IUPAC[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC/[NH+]=C1\C=C/C(=C(/c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C34H38F3N4O4S2/c1-6-38-31-22-21-29(27-13-11-12-14-28(27)31)33(24-15-17-25(18-16-24)40(7-2)8-3)30-20-19-26(41(9-4)10-5)23-32(30)46(42,43)39-47(44,45)34(35,36)37/h11-23H,6-10H2,1-5H3/q-1/p+1/b33-29+,38-31+
InChIKeyWSAVIYQFHUYBFJ-BHEUNZCNSA-O
MW688.84 g/mol
LogP5.71
Rot. Bonds12

About [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140729154) has the molecular formula C34H39F3N4O4S2 and a molecular weight of 688.84 g/mol. Its IUPAC name is [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140729154
Molecular FormulaC34H39F3N4O4S2
Molecular Weight688.84 g/mol
Exact Mass688.24
IUPAC Name[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC/[NH+]=C1\C=C/C(=C(/c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C34H38F3N4O4S2/c1-6-38-31-22-21-29(27-13-11-12-14-28(27)31)33(24-15-17-25(18-16-24)40(7-2)8-3)30-20-19-26(41(9-4)10-5)23-32(30)46(42,43)39-47(44,45)34(35,36)37/h11-23H,6-10H2,1-5H3/q-1/p+1/b33-29+,38-31+
InChIKeyWSAVIYQFHUYBFJ-BHEUNZCNSA-O
XLogP5.71
TPSA102.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.84
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 142281008
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
2-bicyclo[2.2.1]heptanylmethyl-[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]azanium;[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium;dichloride
CID 161293839
[(4E)-4-[[4-[2-acetyloxyethyl(ethyl)amino]phenyl]-[2-bromo-4-[2-ethoxyethyl(ethyl)amino]phenyl]methylidene]naphthalen-1-ylidene]-prop-2-enylazanium
CID 58160750
[4-[[2-chloro-4-(diethylamino)phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;[4-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
CID 159594063
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
CID 170854156
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575
4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 158583514

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140729154) is [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CC/[NH+]=C1\C=C/C(=C(/c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is WSAVIYQFHUYBFJ-BHEUNZCNSA-O. The full InChI is InChI=1S/C34H38F3N4O4S2/c1-6-38-31-22-21-29(27-13-11-12-14-28(27)31)33(24-15-17-25(18-16-24)40(7-2)8-3)30-20-19-26(41(9-4)10-5)23-32(30)46(42,43)39-47(44,45)34(35,36)37/h11-23H,6-10H2,1-5H3/q-1/p+1/b33-29+,38-31+.
What are the key properties of [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 688.84 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140729154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).