3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium

C61H88N10O4S4+6 — CID 123636269

IUPAC3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCCC([n+]1ccc(C=C2Sc3cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc3N2C)c2ccccc21)[N+](C)(C)CCC[N+](C)(C)CCC[n+]1ccc(/C=C2\Sc3cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc3N2C)c2ccccc21
InChIInChI=1S/C61H88N10O4S4/c1-16-59(67-35-32-48(52-24-18-20-26-54(52)67)44-61-65(5)56-30-28-50(46-58(56)77-61)79(74,75)63(3)37-42-69(9,10)11)71(14,15)40-22-39-70(12,13)38-21-33-66-34-31-47(51-23-17-19-25-53(51)66)43-60-64(4)55-29-27-49(45-57(55)76-60)78(72,73)62(2)36-41-68(6,7)8/h17-20,23-32,34-35,43-46,59H,16,21-22,33,36-42H2,1-15H3/q+6
InChIKeyAQEPOGVSBIJZMZ-UHFFFAOYSA-N
MW1153.71 g/mol
LogP8.84
Rot. Bonds23

About 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium

3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium (PubChem CID 123636269) has the molecular formula C61H88N10O4S4+6 and a molecular weight of 1153.71 g/mol. Its IUPAC name is 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Name3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium
PubChem CID123636269
Molecular FormulaC61H88N10O4S4+6
Molecular Weight1153.71 g/mol
Exact Mass1152.58
IUPAC Name3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESCCC([n+]1ccc(C=C2Sc3cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc3N2C)c2ccccc21)[N+](C)(C)CCC[N+](C)(C)CCC[n+]1ccc(/C=C2\Sc3cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc3N2C)c2ccccc21
InChIInChI=1S/C61H88N10O4S4/c1-16-59(67-35-32-48(52-24-18-20-26-54(52)67)44-61-65(5)56-30-28-50(46-58(56)77-61)79(74,75)63(3)37-42-69(9,10)11)71(14,15)40-22-39-70(12,13)38-21-33-66-34-31-47(51-23-17-19-25-53(51)66)43-60-64(4)55-29-27-49(45-57(55)76-60)78(72,73)62(2)36-41-68(6,7)8/h17-20,23-32,34-35,43-46,59H,16,21-22,33,36-42H2,1-15H3/q+6
InChIKeyAQEPOGVSBIJZMZ-UHFFFAOYSA-N
XLogP8.84
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.71
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium?
The IUPAC name of 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium (CID 123636269) is 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium is CCC([n+]1ccc(C=C2Sc3cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc3N2C)c2ccccc21)[N+](C)(C)CCC[N+](C)(C)CCC[n+]1ccc(/C=C2\Sc3cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc3N2C)c2ccccc21.
What is the InChIKey of 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium?
The InChIKey is AQEPOGVSBIJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H88N10O4S4/c1-16-59(67-35-32-48(52-24-18-20-26-54(52)67)44-61-65(5)56-30-28-50(46-58(56)77-61)79(74,75)63(3)37-42-69(9,10)11)71(14,15)40-22-39-70(12,13)38-21-33-66-34-31-47(51-23-17-19-25-53(51)66)43-60-64(4)55-29-27-49(45-57(55)76-60)78(72,73)62(2)36-41-68(6,7)8/h17-20,23-32,34-35,43-46,59H,16,21-22,33,36-42H2,1-15H3/q+6.
What are the key properties of 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium?
3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium has a molecular weight of 1153.71 g/mol, XLogP of 8.84, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[1-[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 123636269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).