[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate

C53H72Cl4N8O16 — CID 10534393

IUPAC[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)c1ccc(C(c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)(c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C53H72N8.4ClHO4/c1-54(2)33-45(34-55(3)4)41-17-25-49(26-18-41)53(50-27-19-42(20-28-50)46(35-56(5)6)36-57(7)8,51-29-21-43(22-30-51)47(37-58(9)10)38-59(11)12)52-31-23-44(24-32-52)48(39-60(13)14)40-61(15)16;4*2-1(3,4)5/h17-40H,1-16H3;4*(H,2,3,4,5)/q+4;;;;/p-4
InChIKeySJFPOXPAHKFTME-UHFFFAOYSA-J
MW1219.01 g/mol
LogP-11.97
Rot. Bonds16

About [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate

[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate (PubChem CID 10534393) has the molecular formula C53H72Cl4N8O16 and a molecular weight of 1219.01 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate.

Molecular Properties

Compound Name[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate
PubChem CID10534393
Molecular FormulaC53H72Cl4N8O16
Molecular Weight1219.01 g/mol
Exact Mass1216.38
IUPAC Name[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate
SMILESCN(C)/C=C(/C=[N+](C)C)c1ccc(C(c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)(c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C53H72N8.4ClHO4/c1-54(2)33-45(34-55(3)4)41-17-25-49(26-18-41)53(50-27-19-42(20-28-50)46(35-56(5)6)36-57(7)8,51-29-21-43(22-30-51)47(37-58(9)10)38-59(11)12)52-31-23-44(24-32-52)48(39-60(13)14)40-61(15)16;4*2-1(3,4)5/h17-40H,1-16H3;4*(H,2,3,4,5)/q+4;;;;/p-4
InChIKeySJFPOXPAHKFTME-UHFFFAOYSA-J
XLogP-11.97
TPSA393.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.01
LogP ≤ 5-11.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate?
The IUPAC name of [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate (CID 10534393) is [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate.
What is the SMILES notation for [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate?
The canonical SMILES for [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate is CN(C)/C=C(/C=[N+](C)C)c1ccc(C(c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)(c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)c2ccc(/C(C=[N+](C)C)=C\N(C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate?
The InChIKey is SJFPOXPAHKFTME-UHFFFAOYSA-J. The full InChI is InChI=1S/C53H72N8.4ClHO4/c1-54(2)33-45(34-55(3)4)41-17-25-49(26-18-41)53(50-27-19-42(20-28-50)46(35-56(5)6)36-57(7)8,51-29-21-43(22-30-51)47(37-58(9)10)38-59(11)12)52-31-23-44(24-32-52)48(39-60(13)14)40-61(15)16;4*2-1(3,4)5/h17-40H,1-16H3;4*(H,2,3,4,5)/q+4;;;;/p-4.
What are the key properties of [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate?
[(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate has a molecular weight of 1219.01 g/mol, XLogP of -11.97, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(dimethylamino)-2-[4-[tris[4-[(E)-1-(dimethylamino)-3-dimethylazaniumylideneprop-1-en-2-yl]phenyl]methyl]phenyl]prop-2-enylidene]-dimethylazanium tetraperchlorate is sourced from PubChem (CID 10534393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).