N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide

C271H298Cl10I2N30O4S12+4 — CID 157202808

IUPACN,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide
SMILESCN(C1=C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1)N(C)C1=CC(Cc2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1.CN1C(=Cc2cc(Cl)[n+](CCCCCCCCCC[n+]3c(Cl)cc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](CCCCCCCCCC[n+]3c(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(SCCNC(=O)CCC(=O)NCCSc3cc(C=C4Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(SCCCCCCCCCSC3=CC(Cc4oc5ccccc5[n+]4C)C=CN3c3ccccc3)c2)Oc2ccccc21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[I-].[I-]
InChIInChI=1S/C70H106N10S2.C56H48N6O2S4.C50H44N6S2.C49H52N4O2S2.C46H46Cl2N4S2.8ClH.2HI/c1-71-63-39-25-27-41-65(63)81-69(71)55-57-53-67(73(43-31-49-77(3,4)5)44-32-50-78(6,7)8)75(61-37-23-21-35-59(57)61)47-29-19-17-15-16-18-20-30-48-76-62-38-24-22-36-60(62)58(56-70-72(2)64-40-26-28-42-66(64)82-70)54-68(76)74(45-33-51-79(9,10)11)46-34-52-80(12,13)14;1-59-47-25-13-15-27-49(47)67-53(59)35-39-37-55(61(41-17-5-3-6-18-41)45-23-11-9-21-43(39)45)65-33-31-57-51(63)29-30-52(64)58-32-34-66-56-38-40(36-54-60(2)48-26-14-16-28-50(48)68-54)44-22-10-12-24-46(44)62(56)42-19-7-4-8-20-42;1-51-43-27-15-17-29-45(43)57-49(51)33-35-31-47(55(37-19-7-5-8-20-37)41-25-13-11-23-39(35)41)53(3)54(4)48-32-36(34-50-52(2)44-28-16-18-30-46(44)58-50)40-24-12-14-26-42(40)56(48)38-21-9-6-10-22-38;1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47;1-49-39-23-13-15-25-41(39)53-45(49)31-33-29-43(47)51(37-21-11-9-19-35(33)37)27-17-7-5-3-4-6-8-18-28-52-38-22-12-10-20-36(38)34(30-44(52)48)32-46-50(2)40-24-14-16-26-42(40)54-46;;;;;;;;;;/h21-28,35-42,53-56H,15-20,29-34,43-52H2,1-14H3;3-28,35-38H,29-34H2,1-2H3;5-33,36H,34H2,1-4H3;8-17,20-31,34,36-37,39H,3-7,18-19,32-33,35H2,1-2H3;9-16,19-26,29-32H,3-8,17-18,27-28H2,1-2H3;10*1H/q+6;;3*+2;;;;;;;;;;/p-8
InChIKeyGJUVCFFPQFOKEJ-UHFFFAOYSA-F
MW5032.71 g/mol
LogP30.56
Rot. Bonds84

About N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide

N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide (PubChem CID 157202808) has the molecular formula C271H298Cl10I2N30O4S12+4 and a molecular weight of 5032.71 g/mol. Its IUPAC name is N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide.

Molecular Properties

Compound NameN,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide
PubChem CID157202808
Molecular FormulaC271H298Cl10I2N30O4S12+4
Molecular Weight5032.71 g/mol
Exact Mass5023.56
IUPAC NameN,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide
SMILESCN(C1=C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1)N(C)C1=CC(Cc2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1.CN1C(=Cc2cc(Cl)[n+](CCCCCCCCCC[n+]3c(Cl)cc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](CCCCCCCCCC[n+]3c(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(SCCNC(=O)CCC(=O)NCCSc3cc(C=C4Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(SCCCCCCCCCSC3=CC(Cc4oc5ccccc5[n+]4C)C=CN3c3ccccc3)c2)Oc2ccccc21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[I-].[I-]
InChIInChI=1S/C70H106N10S2.C56H48N6O2S4.C50H44N6S2.C49H52N4O2S2.C46H46Cl2N4S2.8ClH.2HI/c1-71-63-39-25-27-41-65(63)81-69(71)55-57-53-67(73(43-31-49-77(3,4)5)44-32-50-78(6,7)8)75(61-37-23-21-35-59(57)61)47-29-19-17-15-16-18-20-30-48-76-62-38-24-22-36-60(62)58(56-70-72(2)64-40-26-28-42-66(64)82-70)54-68(76)74(45-33-51-79(9,10)11)46-34-52-80(12,13)14;1-59-47-25-13-15-27-49(47)67-53(59)35-39-37-55(61(41-17-5-3-6-18-41)45-23-11-9-21-43(39)45)65-33-31-57-51(63)29-30-52(64)58-32-34-66-56-38-40(36-54-60(2)48-26-14-16-28-50(48)68-54)44-22-10-12-24-46(44)62(56)42-19-7-4-8-20-42;1-51-43-27-15-17-29-45(43)57-49(51)33-35-31-47(55(37-19-7-5-8-20-37)41-25-13-11-23-39(35)41)53(3)54(4)48-32-36(34-50-52(2)44-28-16-18-30-46(44)58-50)40-24-12-14-26-42(40)56(48)38-21-9-6-10-22-38;1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47;1-49-39-23-13-15-25-41(39)53-45(49)31-33-29-43(47)51(37-21-11-9-19-35(33)37)27-17-7-5-3-4-6-8-18-28-52-38-22-12-10-20-36(38)34(30-44(52)48)32-46-50(2)40-24-14-16-26-42(40)54-46;;;;;;;;;;/h21-28,35-42,53-56H,15-20,29-34,43-52H2,1-14H3;3-28,35-38H,29-34H2,1-2H3;5-33,36H,34H2,1-4H3;8-17,20-31,34,36-37,39H,3-7,18-19,32-33,35H2,1-2H3;9-16,19-26,29-32H,3-8,17-18,27-28H2,1-2H3;10*1H/q+6;;3*+2;;;;;;;;;;/p-8
InChIKeyGJUVCFFPQFOKEJ-UHFFFAOYSA-F
XLogP30.56
TPSA164.73 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds84
Heavy Atoms329
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005032.71
LogP ≤ 530.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Analyze N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide?
The IUPAC name of N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide (CID 157202808) is N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide.
What is the SMILES notation for N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide?
The canonical SMILES for N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide is CN(C1=C/C(=C\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1)N(C)C1=CC(Cc2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1.CN1C(=Cc2cc(Cl)[n+](CCCCCCCCCC[n+]3c(Cl)cc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](CCCCCCCCCC[n+]3c(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc(C=C4Sc5ccccc5N4C)c4ccccc43)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc(SCCNC(=O)CCC(=O)NCCSc3cc(C=C4Sc5ccccc5N4C)c4ccccc4[n+]3-c3ccccc3)[n+](-c3ccccc3)c3ccccc23)Sc2ccccc21.CN1C(=Cc2cc[n+](-c3ccccc3)c(SCCCCCCCCCSC3=CC(Cc4oc5ccccc5[n+]4C)C=CN3c3ccccc3)c2)Oc2ccccc21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[I-].[I-].
What is the InChIKey of N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide?
The InChIKey is GJUVCFFPQFOKEJ-UHFFFAOYSA-F. The full InChI is InChI=1S/C70H106N10S2.C56H48N6O2S4.C50H44N6S2.C49H52N4O2S2.C46H46Cl2N4S2.8ClH.2HI/c1-71-63-39-25-27-41-65(63)81-69(71)55-57-53-67(73(43-31-49-77(3,4)5)44-32-50-78(6,7)8)75(61-37-23-21-35-59(57)61)47-29-19-17-15-16-18-20-30-48-76-62-38-24-22-36-60(62)58(56-70-72(2)64-40-26-28-42-66(64)82-70)54-68(76)74(45-33-51-79(9,10)11)46-34-52-80(12,13)14;1-59-47-25-13-15-27-49(47)67-53(59)35-39-37-55(61(41-17-5-3-6-18-41)45-23-11-9-21-43(39)45)65-33-31-57-51(63)29-30-52(64)58-32-34-66-56-38-40(36-54-60(2)48-26-14-16-28-50(48)68-54)44-22-10-12-24-46(44)62(56)42-19-7-4-8-20-42;1-51-43-27-15-17-29-45(43)57-49(51)33-35-31-47(55(37-19-7-5-8-20-37)41-25-13-11-23-39(35)41)53(3)54(4)48-32-36(34-50-52(2)44-28-16-18-30-46(44)58-50)40-24-12-14-26-42(40)56(48)38-21-9-6-10-22-38;1-50-42-24-14-16-26-44(42)54-46(50)34-38-28-30-52(40-20-10-8-11-21-40)48(36-38)56-32-18-6-4-3-5-7-19-33-57-49-37-39(29-31-53(49)41-22-12-9-13-23-41)35-47-51(2)43-25-15-17-27-45(43)55-47;1-49-39-23-13-15-25-41(39)53-45(49)31-33-29-43(47)51(37-21-11-9-19-35(33)37)27-17-7-5-3-4-6-8-18-28-52-38-22-12-10-20-36(38)34(30-44(52)48)32-46-50(2)40-24-14-16-26-42(40)54-46;;;;;;;;;;/h21-28,35-42,53-56H,15-20,29-34,43-52H2,1-14H3;3-28,35-38H,29-34H2,1-2H3;5-33,36H,34H2,1-4H3;8-17,20-31,34,36-37,39H,3-7,18-19,32-33,35H2,1-2H3;9-16,19-26,29-32H,3-8,17-18,27-28H2,1-2H3;10*1H/q+6;;3*+2;;;;;;;;;;/p-8.
What are the key properties of N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide?
N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide has a molecular weight of 5032.71 g/mol, XLogP of 30.56, 84 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]sulfanylethyl]butanediamide;3-[[1-[10-[2-[bis[3-(trimethylazaniumyl)propyl]amino]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium;2-[[2-chloro-1-[10-[2-chloro-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]decyl]quinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole;1,2-dimethyl-1-[(4E)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenylquinolin-2-yl]-2-[4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyl]-1-phenyl-4H-quinolin-2-yl]hydrazine;3-methyl-2-[[2-[9-[[4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methyl]-1-phenyl-4H-pyridin-2-yl]sulfanyl]nonylsulfanyl]-1-phenylpyridin-1-ium-4-yl]methylidene]-1,3-benzoxazole;octachloride;diiodide is sourced from PubChem (CID 157202808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).