3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

C52H58N6O4S4+2 — CID 76645052

IUPAC3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCN1C(=Cc2cc[n+](CCCCCC[n+]3ccc(C=C4Sc5cc(S(=O)(=O)N6CCCCC6)ccc5N4C)c4ccccc43)c3ccccc23)Sc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C52H58N6O4S4/c1-53-47-23-21-41(65(59,60)57-29-13-5-14-30-57)37-49(47)63-51(53)35-39-25-33-55(45-19-9-7-17-43(39)45)27-11-3-4-12-28-56-34-26-40(44-18-8-10-20-46(44)56)36-52-54(2)48-24-22-42(38-50(48)64-52)66(61,62)58-31-15-6-16-32-58/h7-10,17-26,33-38H,3-6,11-16,27-32H2,1-2H3/q+2
InChIKeyLRHGNBIBRWXRHV-UHFFFAOYSA-N
MW959.34 g/mol
LogP10.26
Rot. Bonds13

About 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 76645052) has the molecular formula C52H58N6O4S4+2 and a molecular weight of 959.34 g/mol. Its IUPAC name is 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
PubChem CID76645052
Molecular FormulaC52H58N6O4S4+2
Molecular Weight959.34 g/mol
Exact Mass958.34
IUPAC Name3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
SMILESCN1C(=Cc2cc[n+](CCCCCC[n+]3ccc(C=C4Sc5cc(S(=O)(=O)N6CCCCC6)ccc5N4C)c4ccccc43)c3ccccc23)Sc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C52H58N6O4S4/c1-53-47-23-21-41(65(59,60)57-29-13-5-14-30-57)37-49(47)63-51(53)35-39-25-33-55(45-19-9-7-17-43(39)45)27-11-3-4-12-28-56-34-26-40(44-18-8-10-20-46(44)56)36-52-54(2)48-24-22-42(38-50(48)64-52)66(61,62)58-31-15-6-16-32-58/h7-10,17-26,33-38H,3-6,11-16,27-32H2,1-2H3/q+2
InChIKeyLRHGNBIBRWXRHV-UHFFFAOYSA-N
XLogP10.26
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.34
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (CID 76645052) is 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is CN1C(=Cc2cc[n+](CCCCCC[n+]3ccc(C=C4Sc5cc(S(=O)(=O)N6CCCCC6)ccc5N4C)c4ccccc43)c3ccccc23)Sc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
The InChIKey is LRHGNBIBRWXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N6O4S4/c1-53-47-23-21-41(65(59,60)57-29-13-5-14-30-57)37-49(47)63-51(53)35-39-25-33-55(45-19-9-7-17-43(39)45)27-11-3-4-12-28-56-34-26-40(44-18-8-10-20-46(44)56)36-52-54(2)48-24-22-42(38-50(48)64-52)66(61,62)58-31-15-6-16-32-58/h7-10,17-26,33-38H,3-6,11-16,27-32H2,1-2H3/q+2.
What are the key properties of 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?
3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 959.34 g/mol, XLogP of 10.26, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-[6-[4-[(3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexyl]quinolin-1-ium-4-yl]methylidene]-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 76645052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).