benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate

C76H90Cl2N2O20 — CID 139093941

IUPACbenzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate
SMILESCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.CC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C29H36NO6.3C6H6.2ClHO4/c2*1-2-30-12-11-25(26-5-3-4-6-27(26)30)9-7-24-8-10-28-29(23-24)36-22-20-34-18-16-32-14-13-31-15-17-33-19-21-35-28;3*1-2-4-6-5-3-1;2*2-1(3,4)5/h2*3-12,23H,2,13-22H2,1H3;3*1-6H;2*(H,2,3,4,5)/q2*+1;;;;;/p-2/b2*9-7+;;;;;
InChIKeyJHFRKODZWHOIPU-YLNHWRNISA-L
MW1422.46 g/mol
LogP3.86
Rot. Bonds6

About benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate

benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate (PubChem CID 139093941) has the molecular formula C76H90Cl2N2O20 and a molecular weight of 1422.46 g/mol. Its IUPAC name is benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate.

Molecular Properties

Compound Namebenzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate
PubChem CID139093941
Molecular FormulaC76H90Cl2N2O20
Molecular Weight1422.46 g/mol
Exact Mass1420.55
IUPAC Namebenzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate
SMILESCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.CC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C29H36NO6.3C6H6.2ClHO4/c2*1-2-30-12-11-25(26-5-3-4-6-27(26)30)9-7-24-8-10-28-29(23-24)36-22-20-34-18-16-32-14-13-31-15-17-33-19-21-35-28;3*1-2-4-6-5-3-1;2*2-1(3,4)5/h2*3-12,23H,2,13-22H2,1H3;3*1-6H;2*(H,2,3,4,5)/q2*+1;;;;;/p-2/b2*9-7+;;;;;
InChIKeyJHFRKODZWHOIPU-YLNHWRNISA-L
XLogP3.86
TPSA303.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine
CID 102532102
4-[[4-[(Z)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]quinolin-1-ium-1-yl]methyl]benzenesulfonate
CID 177410094
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
CID 6032723
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium
CID 10653744
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
CID 59953995
6-[(E)-3-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 171681025
5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
CID 170899065
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione
CID 101454504
(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
CID 59929357
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate?
The IUPAC name of benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate (CID 139093941) is benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate.
What is the SMILES notation for benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate?
The canonical SMILES for benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate is CC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.CC[n+]1ccc(/C=C/c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate?
The InChIKey is JHFRKODZWHOIPU-YLNHWRNISA-L. The full InChI is InChI=1S/2C29H36NO6.3C6H6.2ClHO4/c2*1-2-30-12-11-25(26-5-3-4-6-27(26)30)9-7-24-8-10-28-29(23-24)36-22-20-34-18-16-32-14-13-31-15-17-33-19-21-35-28;3*1-2-4-6-5-3-1;2*2-1(3,4)5/h2*3-12,23H,2,13-22H2,1H3;3*1-6H;2*(H,2,3,4,5)/q2*+1;;;;;/p-2/b2*9-7+;;;;;.
What are the key properties of benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate?
benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate has a molecular weight of 1422.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate is sourced from PubChem (CID 139093941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).