[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium

C39H39Cl2N6O2S2+ — CID 90702014

IUPAC[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium
SMILESCCC(c1ccccc1)c1nsc(Oc2cc(C)c(N(/C=[N+](\C)CC)c3cc(Cl)c(Oc4nc(Cc5ccc(Cl)cc5)ns4)cc3C)cc2C)n1
InChIInChI=1S/C39H39Cl2N6O2S2/c1-7-30(28-12-10-9-11-13-28)37-43-39(51-45-37)48-34-19-24(3)32(18-26(34)5)47(23-46(6)8-2)33-22-31(41)35(20-25(33)4)49-38-42-36(44-50-38)21-27-14-16-29(40)17-15-27/h9-20,22-23,30H,7-8,21H2,1-6H3/q+1
InChIKeyKHQBFGNEGRCTND-UHFFFAOYSA-N
MW758.82 g/mol
LogP11.17
Rot. Bonds13

About [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium

[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium (PubChem CID 90702014) has the molecular formula C39H39Cl2N6O2S2+ and a molecular weight of 758.82 g/mol. Its IUPAC name is [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium.

Molecular Properties

Compound Name[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium
PubChem CID90702014
Molecular FormulaC39H39Cl2N6O2S2+
Molecular Weight758.82 g/mol
Exact Mass757.19
IUPAC Name[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium
SMILESCCC(c1ccccc1)c1nsc(Oc2cc(C)c(N(/C=[N+](\C)CC)c3cc(Cl)c(Oc4nc(Cc5ccc(Cl)cc5)ns4)cc3C)cc2C)n1
InChIInChI=1S/C39H39Cl2N6O2S2/c1-7-30(28-12-10-9-11-13-28)37-43-39(51-45-37)48-34-19-24(3)32(18-26(34)5)47(23-46(6)8-2)33-22-31(41)35(20-25(33)4)49-38-42-36(44-50-38)21-27-14-16-29(40)17-15-27/h9-20,22-23,30H,7-8,21H2,1-6H3/q+1
InChIKeyKHQBFGNEGRCTND-UHFFFAOYSA-N
XLogP11.17
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.82
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium?
The IUPAC name of [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium (CID 90702014) is [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium.
What is the SMILES notation for [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium?
The canonical SMILES for [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium is CCC(c1ccccc1)c1nsc(Oc2cc(C)c(N(/C=[N+](\C)CC)c3cc(Cl)c(Oc4nc(Cc5ccc(Cl)cc5)ns4)cc3C)cc2C)n1.
What is the InChIKey of [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium?
The InChIKey is KHQBFGNEGRCTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N6O2S2/c1-7-30(28-12-10-9-11-13-28)37-43-39(51-45-37)48-34-19-24(3)32(18-26(34)5)47(23-46(6)8-2)33-22-31(41)35(20-25(33)4)49-38-42-36(44-50-38)21-27-14-16-29(40)17-15-27/h9-20,22-23,30H,7-8,21H2,1-6H3/q+1.
What are the key properties of [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium?
[5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium has a molecular weight of 758.82 g/mol, XLogP of 11.17, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[2,5-dimethyl-4-[[3-(1-phenylpropyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-2-methylanilino]methylidene-ethyl-methylazanium is sourced from PubChem (CID 90702014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).