1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium

C48H57N2+ — CID 91114922

IUPAC1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
SMILESCCCCCCc1ccc(C=C(CC)/[N+](CC)=N/c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2)cc1CCCCCC
InChIInChI=1S/C48H57N2/c1-5-9-11-16-24-39-33-32-38(34-43(39)31-17-12-10-6-2)35-45(7-3)50(8-4)49-44-36-46(40-25-18-13-19-26-40)48(42-29-22-15-23-30-42)47(37-44)41-27-20-14-21-28-41/h13-15,18-23,25-30,32-37H,5-12,16-17,24,31H2,1-4H3/q+1/b45-35?,50-49+
InChIKeyRUODGQBVJNTOJC-VJAFVPJTSA-N
MW662.00 g/mol
LogP14.50
Rot. Bonds18

About 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium

1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium (PubChem CID 91114922) has the molecular formula C48H57N2+ and a molecular weight of 662.00 g/mol. Its IUPAC name is 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium.

Molecular Properties

Compound Name1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
PubChem CID91114922
Molecular FormulaC48H57N2+
Molecular Weight662.00 g/mol
Exact Mass661.45
IUPAC Name1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
SMILESCCCCCCc1ccc(C=C(CC)/[N+](CC)=N/c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2)cc1CCCCCC
InChIInChI=1S/C48H57N2/c1-5-9-11-16-24-39-33-32-38(34-43(39)31-17-12-10-6-2)35-45(7-3)50(8-4)49-44-36-46(40-25-18-13-19-26-40)48(42-29-22-15-23-30-42)47(37-44)41-27-20-14-21-28-41/h13-15,18-23,25-30,32-37H,5-12,16-17,24,31H2,1-4H3/q+1/b45-35?,50-49+
InChIKeyRUODGQBVJNTOJC-VJAFVPJTSA-N
XLogP14.50
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.00
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium with MolForge

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Launch Full Analysis

Related Compounds

(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021
1-(3-butyl-4,5-dihexylphenyl)but-1-en-2-yl-(3,4-dihexyl-5-phenylphenyl)diazene
CID 87818963
2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
CID 87964252
1-(3,4-dibutyl-5-phenylphenyl)but-1-en-2-yl-(3-hexyl-5-methyl-4-phenylphenyl)diazene
CID 87818651
(3-butyl-5-methyl-4-octylphenyl)imino-methyl-[1-(4-methyl-3-octyl-5-phenylphenyl)prop-1-en-2-yl]azanium
CID 91802398
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
ethyl-(3-ethyl-4,5-dioctylphenyl)imino-[1-(3-hexylphenyl)prop-1-en-2-yl]azanium
CID 90757792
2-N-(3-ethyl-4,5-diphenylphenyl)-3-N-(4-octyl-3,5-diphenylphenyl)pentane-2,3-diimine
CID 87827163
3-ethyl-4-nonyl-2,6-diphenylphenol
CID 174697041
6-nonyl-3,4-diphenylphthalaldehyde
CID 87274441

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium?
The IUPAC name of 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium (CID 91114922) is 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium.
What is the SMILES notation for 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium?
The canonical SMILES for 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium is CCCCCCc1ccc(C=C(CC)/[N+](CC)=N/c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2)cc1CCCCCC.
What is the InChIKey of 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium?
The InChIKey is RUODGQBVJNTOJC-VJAFVPJTSA-N. The full InChI is InChI=1S/C48H57N2/c1-5-9-11-16-24-39-33-32-38(34-43(39)31-17-12-10-6-2)35-45(7-3)50(8-4)49-44-36-46(40-25-18-13-19-26-40)48(42-29-22-15-23-30-42)47(37-44)41-27-20-14-21-28-41/h13-15,18-23,25-30,32-37H,5-12,16-17,24,31H2,1-4H3/q+1/b45-35?,50-49+.
What are the key properties of 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium?
1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium has a molecular weight of 662.00 g/mol, XLogP of 14.50, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium is sourced from PubChem (CID 91114922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).