[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium

C74H104NO+ — CID 122394915

IUPAC[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium
SMILESCCCCC(CC)Cc1cccc2c(-c3cc(C[N+](CC)(CC)CC)cc(-c4c5cccc(CC(CC)CCCC)c5cc5c(CC(CC)CCCC)cccc45)c3OC)c3cccc(CC(CC)CCCC)c3cc12
InChIInChI=1S/C74H104NO/c1-13-24-32-53(17-5)44-58-36-28-40-62-66(58)50-67-59(45-54(18-6)33-25-14-2)37-29-41-63(67)72(62)70-48-57(52-75(21-9,22-10)23-11)49-71(74(70)76-12)73-64-42-30-38-60(46-55(19-7)34-26-15-3)68(64)51-69-61(39-31-43-65(69)73)47-56(20-8)35-27-16-4/h28-31,36-43,48-51,53-56H,13-27,32-35,44-47,52H2,1-12H3/q+1
InChIKeyALSKYKMRRJIBMA-UHFFFAOYSA-N
MW1023.65 g/mol
LogP22.05
Rot. Bonds32

About [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium

[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium (PubChem CID 122394915) has the molecular formula C74H104NO+ and a molecular weight of 1023.65 g/mol. Its IUPAC name is [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium.

Molecular Properties

Compound Name[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium
PubChem CID122394915
Molecular FormulaC74H104NO+
Molecular Weight1023.65 g/mol
Exact Mass1022.81
IUPAC Name[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium
SMILESCCCCC(CC)Cc1cccc2c(-c3cc(C[N+](CC)(CC)CC)cc(-c4c5cccc(CC(CC)CCCC)c5cc5c(CC(CC)CCCC)cccc45)c3OC)c3cccc(CC(CC)CCCC)c3cc12
InChIInChI=1S/C74H104NO/c1-13-24-32-53(17-5)44-58-36-28-40-62-66(58)50-67-59(45-54(18-6)33-25-14-2)37-29-41-63(67)72(62)70-48-57(52-75(21-9,22-10)23-11)49-71(74(70)76-12)73-64-42-30-38-60(46-55(19-7)34-26-15-3)68(64)51-69-61(39-31-43-65(69)73)47-56(20-8)35-27-16-4/h28-31,36-43,48-51,53-56H,13-27,32-35,44-47,52H2,1-12H3/q+1
InChIKeyALSKYKMRRJIBMA-UHFFFAOYSA-N
XLogP22.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.65
LogP ≤ 522.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium?
The IUPAC name of [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium (CID 122394915) is [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium.
What is the SMILES notation for [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium?
The canonical SMILES for [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium is CCCCC(CC)Cc1cccc2c(-c3cc(C[N+](CC)(CC)CC)cc(-c4c5cccc(CC(CC)CCCC)c5cc5c(CC(CC)CCCC)cccc45)c3OC)c3cccc(CC(CC)CCCC)c3cc12.
What is the InChIKey of [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium?
The InChIKey is ALSKYKMRRJIBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H104NO/c1-13-24-32-53(17-5)44-58-36-28-40-62-66(58)50-67-59(45-54(18-6)33-25-14-2)37-29-41-63(67)72(62)70-48-57(52-75(21-9,22-10)23-11)49-71(74(70)76-12)73-64-42-30-38-60(46-55(19-7)34-26-15-3)68(64)51-69-61(39-31-43-65(69)73)47-56(20-8)35-27-16-4/h28-31,36-43,48-51,53-56H,13-27,32-35,44-47,52H2,1-12H3/q+1.
What are the key properties of [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium?
[3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium has a molecular weight of 1023.65 g/mol, XLogP of 22.05, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[4,5-bis(2-ethylhexyl)anthracen-9-yl]-4-methoxyphenyl]methyl-triethylazanium is sourced from PubChem (CID 122394915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).