(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole

C58H75N2S2+ — CID 58954435

IUPAC(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
SMILESCCCCCCCCCCN1/C(=C/C2=CC3=CC(CC4Sc5cc(-c6ccccc6)ccc5[NH+]4CCCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C58H74N2S2/c1-3-5-7-9-11-13-15-23-37-59-53-35-33-50(47-25-19-17-20-26-47)43-55(53)61-57(59)41-45-29-31-49-32-30-46(40-52(49)39-45)42-58-60(38-24-16-14-12-10-8-6-4-2)54-36-34-51(44-56(54)62-58)48-27-21-18-22-28-48/h17-22,25-28,33-36,39-41,43-44,46,49,58H,3-16,23-24,29-32,37-38,42H2,1-2H3/p+1/b57-41-
InChIKeyRGNLFSXUUGKIHZ-CPIPYFJBSA-O
MW864.39 g/mol
LogP16.77
Rot. Bonds23

About (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole

(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole (PubChem CID 58954435) has the molecular formula C58H75N2S2+ and a molecular weight of 864.39 g/mol. Its IUPAC name is (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
PubChem CID58954435
Molecular FormulaC58H75N2S2+
Molecular Weight864.39 g/mol
Exact Mass863.54
IUPAC Name(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole
SMILESCCCCCCCCCCN1/C(=C/C2=CC3=CC(CC4Sc5cc(-c6ccccc6)ccc5[NH+]4CCCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C58H74N2S2/c1-3-5-7-9-11-13-15-23-37-59-53-35-33-50(47-25-19-17-20-26-47)43-55(53)61-57(59)41-45-29-31-49-32-30-46(40-52(49)39-45)42-58-60(38-24-16-14-12-10-8-6-4-2)54-36-34-51(44-56(54)62-58)48-27-21-18-22-28-48/h17-22,25-28,33-36,39-41,43-44,46,49,58H,3-16,23-24,29-32,37-38,42H2,1-2H3/p+1/b57-41-
InChIKeyRGNLFSXUUGKIHZ-CPIPYFJBSA-O
XLogP16.77
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.39
LogP ≤ 516.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
The IUPAC name of (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole (CID 58954435) is (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole is CCCCCCCCCCN1/C(=C/C2=CC3=CC(CC4Sc5cc(-c6ccccc6)ccc5[NH+]4CCCCCCCCCC)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.
What is the InChIKey of (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
The InChIKey is RGNLFSXUUGKIHZ-CPIPYFJBSA-O. The full InChI is InChI=1S/C58H74N2S2/c1-3-5-7-9-11-13-15-23-37-59-53-35-33-50(47-25-19-17-20-26-47)43-55(53)61-57(59)41-45-29-31-49-32-30-46(40-52(49)39-45)42-58-60(38-24-16-14-12-10-8-6-4-2)54-36-34-51(44-56(54)62-58)48-27-21-18-22-28-48/h17-22,25-28,33-36,39-41,43-44,46,49,58H,3-16,23-24,29-32,37-38,42H2,1-2H3/p+1/b57-41-.
What are the key properties of (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole?
(2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole has a molecular weight of 864.39 g/mol, XLogP of 16.77, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-decyl-2-[[7-[(3-decyl-6-phenyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)methyl]-3,4,4a,5,6,7-hexahydronaphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazole is sourced from PubChem (CID 58954435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).