[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)

C87H109ClF6N8O12S4+2 — CID 159594063

IUPAC[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)
SMILESC=C(C)C(=O)OC1CCC(/[NH+]=C2\C=CC(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3C)c3ccccc32)CC1.C=C(C)C(=O)OC1CCC(/[NH+]=C2\C=CC(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3Cl)c3ccccc32)CC1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C42H51N3O2.C41H48ClN3O2.2C2H4F3NO4S2/c1-8-44(9-2)33-20-16-31(17-21-33)41(36-25-22-34(28-30(36)7)45(10-3)11-4)39-26-27-40(38-15-13-12-14-37(38)39)43-32-18-23-35(24-19-32)47-42(46)29(5)6;1-7-44(8-2)31-19-15-29(16-20-31)40(37-24-21-32(27-38(37)42)45(9-3)10-4)36-25-26-39(35-14-12-11-13-34(35)36)43-30-17-22-33(23-18-30)47-41(46)28(5)6;2*1-11(7,8)6-12(9,10)2(3,4)5/h12-17,20-22,25-28,32,35H,5,8-11,18-19,23-24H2,1-4,6-7H3;11-16,19-21,24-27,30,33H,5,7-10,17-18,22-23H2,1-4,6H3;2*6H,1H3/p+2/b41-39?,43-40+;40-36?,43-39+;;
InChIKeyMKPLEAZSDQLTMA-MJYUZTNMSA-P
MW1736.58 g/mol
LogP14.15
Rot. Bonds26

About [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)

[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) (PubChem CID 159594063) has the molecular formula C87H109ClF6N8O12S4+2 and a molecular weight of 1736.58 g/mol. Its IUPAC name is [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).

Molecular Properties

Compound Name[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)
PubChem CID159594063
Molecular FormulaC87H109ClF6N8O12S4+2
Molecular Weight1736.58 g/mol
Exact Mass1734.66
IUPAC Name[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)
SMILESC=C(C)C(=O)OC1CCC(/[NH+]=C2\C=CC(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3C)c3ccccc32)CC1.C=C(C)C(=O)OC1CCC(/[NH+]=C2\C=CC(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3Cl)c3ccccc32)CC1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C42H51N3O2.C41H48ClN3O2.2C2H4F3NO4S2/c1-8-44(9-2)33-20-16-31(17-21-33)41(36-25-22-34(28-30(36)7)45(10-3)11-4)39-26-27-40(38-15-13-12-14-37(38)39)43-32-18-23-35(24-19-32)47-42(46)29(5)6;1-7-44(8-2)31-19-15-29(16-20-31)40(37-24-21-32(27-38(37)42)45(9-3)10-4)36-25-26-39(35-14-12-11-13-34(35)36)43-30-17-22-33(23-18-30)47-41(46)28(5)6;2*1-11(7,8)6-12(9,10)2(3,4)5/h12-17,20-22,25-28,32,35H,5,8-11,18-19,23-24H2,1-4,6-7H3;11-16,19-21,24-27,30,33H,5,7-10,17-18,22-23H2,1-4,6H3;2*6H,1H3/p+2/b41-39?,43-40+;40-36?,43-39+;;
InChIKeyMKPLEAZSDQLTMA-MJYUZTNMSA-P
XLogP14.15
TPSA254.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001736.58
LogP ≤ 514.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [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) with MolForge

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Related Compounds

[4-[bis[4-(diethylamino)-2-methylphenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 135133908
[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140729154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
[(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
3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline
CID 58160779
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
4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 158583514
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
bis[2-chloro-4-(diethylamino)phenyl]methanone
CID 139673948
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 165492389
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
CID 161306383

Frequently Asked Questions

What is the IUPAC name of [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)?
The IUPAC name of [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) is [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).
What is the SMILES notation for [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)?
The canonical SMILES for [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) is C=C(C)C(=O)OC1CCC(/[NH+]=C2\C=CC(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3C)c3ccccc32)CC1.C=C(C)C(=O)OC1CCC(/[NH+]=C2\C=CC(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3Cl)c3ccccc32)CC1.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.CS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [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)?
The InChIKey is MKPLEAZSDQLTMA-MJYUZTNMSA-P. The full InChI is InChI=1S/C42H51N3O2.C41H48ClN3O2.2C2H4F3NO4S2/c1-8-44(9-2)33-20-16-31(17-21-33)41(36-25-22-34(28-30(36)7)45(10-3)11-4)39-26-27-40(38-15-13-12-14-37(38)39)43-32-18-23-35(24-19-32)47-42(46)29(5)6;1-7-44(8-2)31-19-15-29(16-20-31)40(37-24-21-32(27-38(37)42)45(9-3)10-4)36-25-26-39(35-14-12-11-13-34(35)36)43-30-17-22-33(23-18-30)47-41(46)28(5)6;2*1-11(7,8)6-12(9,10)2(3,4)5/h12-17,20-22,25-28,32,35H,5,8-11,18-19,23-24H2,1-4,6-7H3;11-16,19-21,24-27,30,33H,5,7-10,17-18,22-23H2,1-4,6H3;2*6H,1H3/p+2/b41-39?,43-40+;40-36?,43-39+;;.
What are the key properties of [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)?
[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) has a molecular weight of 1736.58 g/mol, XLogP of 14.15, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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) is sourced from PubChem (CID 159594063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).