trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium

C49H60N8O4S4+4 — CID 76645053

IUPACtrimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium
SMILESCN1C(=Cc2cc[n+](C[n+]3ccc(C=C4Sc5cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc5N4C)c4ccccc43)c3ccccc23)Sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc21
InChIInChI=1S/C49H60N8O4S4/c1-50(27-29-56(5,6)7)64(58,59)38-19-21-44-46(33-38)62-48(52(44)3)31-36-23-25-54(42-17-13-11-15-40(36)42)35-55-26-24-37(41-16-12-14-18-43(41)55)32-49-53(4)45-22-20-39(34-47(45)63-49)65(60,61)51(2)28-30-57(8,9)10/h11-26,31-34H,27-30,35H2,1-10H3/q+4
InChIKeyJBPBZAVVRDQTCQ-UHFFFAOYSA-N
MW953.34 g/mol
LogP6.81
Rot. Bonds14

About trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium

trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium (PubChem CID 76645053) has the molecular formula C49H60N8O4S4+4 and a molecular weight of 953.34 g/mol. Its IUPAC name is trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium
PubChem CID76645053
Molecular FormulaC49H60N8O4S4+4
Molecular Weight953.34 g/mol
Exact Mass952.36
IUPAC Nametrimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium
SMILESCN1C(=Cc2cc[n+](C[n+]3ccc(C=C4Sc5cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc5N4C)c4ccccc43)c3ccccc23)Sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc21
InChIInChI=1S/C49H60N8O4S4/c1-50(27-29-56(5,6)7)64(58,59)38-19-21-44-46(33-38)62-48(52(44)3)31-36-23-25-54(42-17-13-11-15-40(36)42)35-55-26-24-37(41-16-12-14-18-43(41)55)32-49-53(4)45-22-20-39(34-47(45)63-49)65(60,61)51(2)28-30-57(8,9)10/h11-26,31-34H,27-30,35H2,1-10H3/q+4
InChIKeyJBPBZAVVRDQTCQ-UHFFFAOYSA-N
XLogP6.81
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.34
LogP ≤ 56.81
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 trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium (CID 76645053) is trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium is CN1C(=Cc2cc[n+](C[n+]3ccc(C=C4Sc5cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc5N4C)c4ccccc43)c3ccccc23)Sc2cc(S(=O)(=O)N(C)CC[N+](C)(C)C)ccc21.
What is the InChIKey of trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium?
The InChIKey is JBPBZAVVRDQTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N8O4S4/c1-50(27-29-56(5,6)7)64(58,59)38-19-21-44-46(33-38)62-48(52(44)3)31-36-23-25-54(42-17-13-11-15-40(36)42)35-55-26-24-37(41-16-12-14-18-43(41)55)32-49-53(4)45-22-20-39(34-47(45)63-49)65(60,61)51(2)28-30-57(8,9)10/h11-26,31-34H,27-30,35H2,1-10H3/q+4.
What are the key properties of trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium?
trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium has a molecular weight of 953.34 g/mol, XLogP of 6.81, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[methyl-[[3-methyl-2-[[1-[[4-[[3-methyl-6-[methyl-[2-(trimethylazaniumyl)ethyl]sulfamoyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-6-yl]sulfonyl]amino]ethyl]azanium is sourced from PubChem (CID 76645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).