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

C45H62N4O2S+4 — CID 163490944

IUPAC1-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
SMILESCCCCCC[N+]12CC[N+](CCCOc3ccc(C#Cc4ccc(C#Cc5ccc(OCCC[N+]67CC[N+](C)(CC6)CC7)cc5)s4)cc3)(CC1)CC2
InChIInChI=1S/C45H62N4O2S/c1-3-4-5-6-23-47-32-35-49(36-33-47,37-34-47)25-8-39-51-43-17-11-41(12-18-43)14-20-45-22-21-44(52-45)19-13-40-9-15-42(16-10-40)50-38-7-24-48-29-26-46(2,27-30-48)28-31-48/h9-12,15-18,21-22H,3-8,23-39H2,1-2H3/q+4
InChIKeySOTFQWBFCQLRLR-UHFFFAOYSA-N
MW723.08 g/mol
LogP6.62
Rot. Bonds15

About 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

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 (PubChem CID 163490944) has the molecular formula C45H62N4O2S+4 and a molecular weight of 723.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID163490944
Molecular FormulaC45H62N4O2S+4
Molecular Weight723.08 g/mol
Exact Mass722.46
IUPAC Name1-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
SMILESCCCCCC[N+]12CC[N+](CCCOc3ccc(C#Cc4ccc(C#Cc5ccc(OCCC[N+]67CC[N+](C)(CC6)CC7)cc5)s4)cc3)(CC1)CC2
InChIInChI=1S/C45H62N4O2S/c1-3-4-5-6-23-47-32-35-49(36-33-47,37-34-47)25-8-39-51-43-17-11-41(12-18-43)14-20-45-22-21-44(52-45)19-13-40-9-15-42(16-10-40)50-38-7-24-48-29-26-46(2,27-30-48)28-31-48/h9-12,15-18,21-22H,3-8,23-39H2,1-2H3/q+4
InChIKeySOTFQWBFCQLRLR-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.08
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[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 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

2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
CID 58721131
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
2,5-bis[2-(4-octoxyphenyl)ethynyl]thiophene-3,4-dicarbonitrile
CID 101215510
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC[N+]12CC[N+](CCCOc3ccc(C#Cc4ccc(C#Cc5ccc(OCCC[N+]67CC[N+](C)(CC6)CC7)cc5)s4)cc3)(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is SOTFQWBFCQLRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N4O2S/c1-3-4-5-6-23-47-32-35-49(36-33-47,37-34-47)25-8-39-51-43-17-11-41(12-18-43)14-20-45-22-21-44(52-45)19-13-40-9-15-42(16-10-40)50-38-7-24-48-29-26-46(2,27-30-48)28-31-48/h9-12,15-18,21-22H,3-8,23-39H2,1-2H3/q+4.
What are the key properties of 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?
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 has a molecular weight of 723.08 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163490944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).