1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane

C47H72N4O+4 — CID 169029555

IUPAC1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC#Cc1ccc(C#Cc2cc(CCC[N+]34CC[N+](CCCCCC)(CC3)CC4)c(C)cc2OCC[N+]23CC[N+](CCCCCC)(CC2)CC3)cc1
InChIInChI=1S/C47H72N4O/c1-5-8-10-12-23-48-26-29-50(30-27-48,31-28-48)25-14-16-45-41-46(22-21-44-19-17-43(15-7-3)18-20-44)47(40-42(45)4)52-39-38-51-35-32-49(33-36-51,34-37-51)24-13-11-9-6-2/h17-20,40-41H,5-6,8-14,16,23-39H2,1-4H3/q+4
InChIKeyURLOIXMYHKTRTD-UHFFFAOYSA-N
MW709.12 g/mol
LogP7.56
Rot. Bonds18

About 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane

1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 169029555) has the molecular formula C47H72N4O+4 and a molecular weight of 709.12 g/mol. Its IUPAC name is 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID169029555
Molecular FormulaC47H72N4O+4
Molecular Weight709.12 g/mol
Exact Mass708.57
IUPAC Name1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC#Cc1ccc(C#Cc2cc(CCC[N+]34CC[N+](CCCCCC)(CC3)CC4)c(C)cc2OCC[N+]23CC[N+](CCCCCC)(CC2)CC3)cc1
InChIInChI=1S/C47H72N4O/c1-5-8-10-12-23-48-26-29-50(30-27-48,31-28-48)25-14-16-45-41-46(22-21-44-19-17-43(15-7-3)18-20-44)47(40-42(45)4)52-39-38-51-35-32-49(33-36-51,34-37-51)24-13-11-9-6-2/h17-20,40-41H,5-6,8-14,16,23-39H2,1-4H3/q+4
InChIKeyURLOIXMYHKTRTD-UHFFFAOYSA-N
XLogP7.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane with MolForge

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Related Compounds

1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
1-hexyl-4-[3-[4-[2-[5-[2-[4-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propoxy]phenyl]ethynyl]thiophen-2-yl]ethynyl]phenoxy]propyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 163490944
1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-prop-1-ynylphenoxy]propyl]imidazol-1-ium;1-methyl-3-[3-[2-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenoxy]propyl]imidazol-1-ium
CID 159907275
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
5-decoxy-1,2,3-trimethylbenzene;1-methyl-4-prop-1-ynylbenzene
CID 162161210
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
CID 101235311
3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 58846765

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 169029555) is 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane is CC#Cc1ccc(C#Cc2cc(CCC[N+]34CC[N+](CCCCCC)(CC3)CC4)c(C)cc2OCC[N+]23CC[N+](CCCCCC)(CC2)CC3)cc1.
What is the InChIKey of 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is URLOIXMYHKTRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72N4O/c1-5-8-10-12-23-48-26-29-50(30-27-48,31-28-48)25-14-16-45-41-46(22-21-44-19-17-43(15-7-3)18-20-44)47(40-42(45)4)52-39-38-51-35-32-49(33-36-51,34-37-51)24-13-11-9-6-2/h17-20,40-41H,5-6,8-14,16,23-39H2,1-4H3/q+4.
What are the key properties of 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 709.12 g/mol, XLogP of 7.56, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[3-[4-[2-(4-hexyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2-methyl-5-[2-(4-prop-1-ynylphenyl)ethynyl]phenyl]propyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 169029555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).