12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride

C96H86Cl2N6O18+2 — CID 158255626

IUPAC12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride
SMILESCCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C(O)O1.O=C(Nc1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1.O=C(Nc1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C38H40O16.2C29H22N3O.2ClH/c1-5-17-35(3)47-27(39)23(28(40)48-35)13-9-7-11-15-25-31(43)51-37(52-32(25)44)19-21-38(22-20-37)53-33(45)26(34(46)54-38)16-12-8-10-14-24-29(41)49-36(4,18-6-2)50-30(24)42;2*33-29(30-26-7-3-1-4-8-26)25-11-13-28(14-12-25)32-21-17-24(18-22-32)23-15-19-31(20-16-23)27-9-5-2-6-10-27;;/h7-16,39,41H,5-6,17-22H2,1-4H3;2*1-22H;2*1H/q;2*+1;;/b11-7+,12-8?,13-9+,14-10?,25-15-,26-16-;;;;
InChIKeyIJQWAUZUOUBHOJ-ZOUNKWPUSA-N
MW1682.67 g/mol
LogP9.28
Rot. Bonds20

About 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride

12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride (PubChem CID 158255626) has the molecular formula C96H86Cl2N6O18+2 and a molecular weight of 1682.67 g/mol. Its IUPAC name is 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride.

Molecular Properties

Compound Name12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride
PubChem CID158255626
Molecular FormulaC96H86Cl2N6O18+2
Molecular Weight1682.67 g/mol
Exact Mass1680.54
IUPAC Name12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride
SMILESCCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C(O)O1.O=C(Nc1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1.O=C(Nc1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C38H40O16.2C29H22N3O.2ClH/c1-5-17-35(3)47-27(39)23(28(40)48-35)13-9-7-11-15-25-31(43)51-37(52-32(25)44)19-21-38(22-20-37)53-33(45)26(34(46)54-38)16-12-8-10-14-24-29(41)49-36(4,18-6-2)50-30(24)42;2*33-29(30-26-7-3-1-4-8-26)25-11-13-28(14-12-25)32-21-17-24(18-22-32)23-15-19-31(20-16-23)27-9-5-2-6-10-27;;/h7-16,39,41H,5-6,17-22H2,1-4H3;2*1-22H;2*1H/q;2*+1;;/b11-7+,12-8?,13-9+,14-10?,25-15-,26-16-;;;;
InChIKeyIJQWAUZUOUBHOJ-ZOUNKWPUSA-N
XLogP9.28
TPSA290.44 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.67
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride with MolForge

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Related Compounds

12-[5-[12-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2-hydroxy-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-3-yl]penta-2,4-dienylidene]-3-[5-(2-ethyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)penta-1,3-dienyl]-2-hydroxy-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-ene-4,11,13-trione
CID 136657738
disodium;3,12-bis[(2E,4E)-5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;2-ethyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-ethyl-2-methyl-4-oxido-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-2-methyl-6-oxo-1,3-dioxin-4-olate;2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-(2-methyl-4-oxido-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate;tetraethylazanium
CID 161009843
1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 161323553
3-[(2E,4E)-hexa-2,4-dienylidene]-12-[5-[4-hydroxy-2-(4-hydroxy-3-oxopentyl)-2-methyl-6-oxo-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 173472070
7,7-dimethyl-N-phenyl-5,6,8,9-tetrahydrobenzo[7]annulene-3-carboxamide
CID 54464525
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
3,3-dimethyl-2-oxo-N-phenyl-1-propylindole-6-carboxamide
CID 19832370
2-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120546347
12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate
CID 58831368
N-(3-benzamidophenyl)-4-ethylbenzamide
CID 17102471

Frequently Asked Questions

What is the IUPAC name of 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride?
The IUPAC name of 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride (CID 158255626) is 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride.
What is the SMILES notation for 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride?
The canonical SMILES for 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride is CCCC1(C)OC(=O)C(C=CC=CC=C2C(=O)OC3(CCC4(CC3)OC(=O)C(=C/C=C/C=C/C3=C(O)OC(C)(CCC)OC3=O)C(=O)O4)OC2=O)=C(O)O1.O=C(Nc1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1.O=C(Nc1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride?
The InChIKey is IJQWAUZUOUBHOJ-ZOUNKWPUSA-N. The full InChI is InChI=1S/C38H40O16.2C29H22N3O.2ClH/c1-5-17-35(3)47-27(39)23(28(40)48-35)13-9-7-11-15-25-31(43)51-37(52-32(25)44)19-21-38(22-20-37)53-33(45)26(34(46)54-38)16-12-8-10-14-24-29(41)49-36(4,18-6-2)50-30(24)42;2*33-29(30-26-7-3-1-4-8-26)25-11-13-28(14-12-25)32-21-17-24(18-22-32)23-15-19-31(20-16-23)27-9-5-2-6-10-27;;/h7-16,39,41H,5-6,17-22H2,1-4H3;2*1-22H;2*1H/q;2*+1;;/b11-7+,12-8?,13-9+,14-10?,25-15-,26-16-;;;;.
What are the key properties of 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride?
12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride has a molecular weight of 1682.67 g/mol, XLogP of 9.28, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-3-[5-(4-hydroxy-2-methyl-6-oxo-2-propyl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone;bis(N-phenyl-4-[4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]benzamide);dichloride is sourced from PubChem (CID 158255626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).