1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate

C66H76ClN6O11S5- — CID 59080251

IUPAC1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate
SMILESCc1ccc2c(c1)N(CCCSOO[O-])C(=CC1=CC(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCC3ONC3(C)NC(=O)CCCCCN3C(=CC=CC=CC4=[N+](C)c5cc(SOO[O-])ccc5C4(C)C)C(C)(C)c4ccc(S(=O)(=O)[O-])cc43)CCC1)S2
InChIInChI=1S/C66H77ClN6O11S5/c1-44-25-31-56-54(37-44)73(35-18-36-85-83-81-75)63(86-56)40-46-20-17-19-45(38-46)39-62-72(55-41-47(67)26-32-57(55)87-62)34-16-9-13-23-60-66(6,69-80-60)68-61(74)24-14-10-15-33-71-53-43-49(89(77,78)79)28-30-51(53)65(4,5)59(71)22-12-8-11-21-58-64(2,3)50-29-27-48(88-84-82-76)42-52(50)70(58)7/h8,11-12,21-22,25-32,37-43,60,69H,9-10,13-20,23-24,33-36H2,1-7H3,(H2-2,68,74,75,76,77,78,79)/p-1
InChIKeyJGOZHAVMSAYSLA-UHFFFAOYSA-M
MW1325.15 g/mol
LogP12.85
Rot. Bonds28

About 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate

1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate (PubChem CID 59080251) has the molecular formula C66H76ClN6O11S5- and a molecular weight of 1325.15 g/mol. Its IUPAC name is 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate.

Molecular Properties

Compound Name1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate
PubChem CID59080251
Molecular FormulaC66H76ClN6O11S5-
Molecular Weight1325.15 g/mol
Exact Mass1323.39
IUPAC Name1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate
SMILESCc1ccc2c(c1)N(CCCSOO[O-])C(=CC1=CC(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCC3ONC3(C)NC(=O)CCCCCN3C(=CC=CC=CC4=[N+](C)c5cc(SOO[O-])ccc5C4(C)C)C(C)(C)c4ccc(S(=O)(=O)[O-])cc43)CCC1)S2
InChIInChI=1S/C66H77ClN6O11S5/c1-44-25-31-56-54(37-44)73(35-18-36-85-83-81-75)63(86-56)40-46-20-17-19-45(38-46)39-62-72(55-41-47(67)26-32-57(55)87-62)34-16-9-13-23-60-66(6,69-80-60)68-61(74)24-14-10-15-33-71-53-43-49(89(77,78)79)28-30-51(53)65(4,5)59(71)22-12-8-11-21-58-64(2,3)50-29-27-48(88-84-82-76)42-52(50)70(58)7/h8,11-12,21-22,25-32,37-43,60,69H,9-10,13-20,23-24,33-36H2,1-7H3,(H2-2,68,74,75,76,77,78,79)/p-1
InChIKeyJGOZHAVMSAYSLA-UHFFFAOYSA-M
XLogP12.85
TPSA203.97 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.15
LogP ≤ 512.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate with MolForge

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Related Compounds

1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 162044711
dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59109255
tripotassium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 59973264
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367
(2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate;triethylazanium
CID 123280969
4-[5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 175989156
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
sodium 1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 118987355
potassium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 139033985
(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 169450544
potassium (2Z)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 164664142
disodium;1-(5-carboxypentyl)-2-[5-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;1-(5-carboxypentyl)-2-[3-(1-ethyl-3,3-dimethyl-5-oxidoperoxysulfanylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 160977977

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate?
The IUPAC name of 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate (CID 59080251) is 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate.
What is the SMILES notation for 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate?
The canonical SMILES for 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate is Cc1ccc2c(c1)N(CCCSOO[O-])C(=CC1=CC(=Cc3sc4ccc(Cl)cc4[n+]3CCCCCC3ONC3(C)NC(=O)CCCCCN3C(=CC=CC=CC4=[N+](C)c5cc(SOO[O-])ccc5C4(C)C)C(C)(C)c4ccc(S(=O)(=O)[O-])cc43)CCC1)S2.
What is the InChIKey of 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate?
The InChIKey is JGOZHAVMSAYSLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C66H77ClN6O11S5/c1-44-25-31-56-54(37-44)73(35-18-36-85-83-81-75)63(86-56)40-46-20-17-19-45(38-46)39-62-72(55-41-47(67)26-32-57(55)87-62)34-16-9-13-23-60-66(6,69-80-60)68-61(74)24-14-10-15-33-71-53-43-49(89(77,78)79)28-30-51(53)65(4,5)59(71)22-12-8-11-21-58-64(2,3)50-29-27-48(88-84-82-76)42-52(50)70(58)7/h8,11-12,21-22,25-32,37-43,60,69H,9-10,13-20,23-24,33-36H2,1-7H3,(H2-2,68,74,75,76,77,78,79)/p-1.
What are the key properties of 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate?
1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate has a molecular weight of 1325.15 g/mol, XLogP of 12.85, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[5-[5-chloro-2-[[3-[[5-methyl-3-(3-oxidoperoxysulfanylpropyl)-1,3-benzothiazol-2-ylidene]methyl]cyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-3-methyloxazetidin-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-2-[5-(1,3,3-trimethyl-6-oxidoperoxysulfanylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-6-sulfonate is sourced from PubChem (CID 59080251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).