ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

C58H60N6O2S2+2 — CID 142997775

IUPACethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCC.CC.COc1ccc2c(/C=C3/Sc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1
InChIInChI=1S/C54H48N6O2S2.2C2H6/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40;2*1-2/h5-26,31-36H,27-30H2,1-4H3;2*1-2H3/q+2;;
InChIKeyQSINOWHVEZLQCO-UHFFFAOYSA-N
MW937.29 g/mol
LogP13.02
Rot. Bonds8

About ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole

ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 142997775) has the molecular formula C58H60N6O2S2+2 and a molecular weight of 937.29 g/mol. Its IUPAC name is ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
PubChem CID142997775
Molecular FormulaC58H60N6O2S2+2
Molecular Weight937.29 g/mol
Exact Mass936.42
IUPAC Nameethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
SMILESCC.CC.COc1ccc2c(/C=C3/Sc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1
InChIInChI=1S/C54H48N6O2S2.2C2H6/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40;2*1-2/h5-26,31-36H,27-30H2,1-4H3;2*1-2H3/q+2;;
InChIKeyQSINOWHVEZLQCO-UHFFFAOYSA-N
XLogP13.02
TPSA39.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.29
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole with MolForge

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Related Compounds

4-(4-Methoxyphenyl)-2-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-2,3-dihydro-1,5-benzothiazepine
CID 139235865
1-(4-Methoxyphenyl)-3a-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235869
3a-(4-Methoxyphenyl)-1-phenyl-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235874
3a-(4-Methoxyphenyl)-1-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235876
1,3a-Bis(4-methoxyphenyl)-5-[2-(4-phenylpiperazin-1-yl)quinolin-3-yl]-4,5-dihydro-[1,2,4]oxadiazolo[5,4-d][1,5]benzothiazepine
CID 139235877
3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
CID 46916357
3-[[7-methoxy-1-methyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
CID 46916358
N'-[1-benzyl-4-[[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]-7-methoxyquinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine
CID 57883375
2-[[1-Benzyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazole
CID 57883410
(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 58301321
3-[1-[7-Methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-2-(trimethylazaniumyl)azetidin-1-ium-1-yl]propyl-trimethylazanium
CID 58675661
3-[[7-Methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium
CID 58675714

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole (CID 142997775) is ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is CC.CC.COc1ccc2c(/C=C3/Sc4ccccc4N3C)cc(N3CCN(c4cc(/C=C5/Sc6ccccc6N5C)c5ccc(OC)cc5[n+]4-c4ccccc4)CC3)[n+](-c3ccccc3)c2c1.
What is the InChIKey of ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is QSINOWHVEZLQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N6O2S2.2C2H6/c1-55-45-19-11-13-21-49(45)63-53(55)33-37-31-51(59(39-15-7-5-8-16-39)47-35-41(61-3)23-25-43(37)47)57-27-29-58(30-28-57)52-32-38(34-54-56(2)46-20-12-14-22-50(46)64-54)44-26-24-42(62-4)36-48(44)60(52)40-17-9-6-10-18-40;2*1-2/h5-26,31-36H,27-30H2,1-4H3;2*1-2H3/q+2;;.
What are the key properties of ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole?
ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 937.29 g/mol, XLogP of 13.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 142997775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).