2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium

C50H69N2+ — CID 87964252

IUPAC2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
SMILESCCCCCCCCc1cc(/N=[N+](/C=Cc2cc(CCCC)c(-c3ccccc3)c(CCCCCCCC)c2)CC)cc(CC)c1-c1ccccc1
InChIInChI=1S/C50H69N2/c1-6-11-14-16-18-22-33-46-38-41(37-45(28-13-8-3)50(46)44-31-26-21-27-32-44)35-36-52(10-5)51-48-39-42(9-4)49(43-29-24-20-25-30-43)47(40-48)34-23-19-17-15-12-7-2/h20-21,24-27,29-32,35-40H,6-19,22-23,28,33-34H2,1-5H3/q+1/b36-35?,52-51+
InChIKeyVTNOZFRWMUXOBL-RQSWBEGSSA-N
MW698.12 g/mol
LogP15.52
Rot. Bonds24

About 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium

2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium (PubChem CID 87964252) has the molecular formula C50H69N2+ and a molecular weight of 698.12 g/mol. Its IUPAC name is 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium.

Molecular Properties

Compound Name2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
PubChem CID87964252
Molecular FormulaC50H69N2+
Molecular Weight698.12 g/mol
Exact Mass697.55
IUPAC Name2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium
SMILESCCCCCCCCc1cc(/N=[N+](/C=Cc2cc(CCCC)c(-c3ccccc3)c(CCCCCCCC)c2)CC)cc(CC)c1-c1ccccc1
InChIInChI=1S/C50H69N2/c1-6-11-14-16-18-22-33-46-38-41(37-45(28-13-8-3)50(46)44-31-26-21-27-32-44)35-36-52(10-5)51-48-39-42(9-4)49(43-29-24-20-25-30-43)47(40-48)34-23-19-17-15-12-7-2/h20-21,24-27,29-32,35-40H,6-19,22-23,28,33-34H2,1-5H3/q+1/b36-35?,52-51+
InChIKeyVTNOZFRWMUXOBL-RQSWBEGSSA-N
XLogP15.52
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.12
LogP ≤ 515.52
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 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium with MolForge

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Launch Full Analysis

Related Compounds

1-N-(3-butyl-4-ethyl-5-octylphenyl)-2-N-(3-ethyl-5-hexyl-4-phenylphenyl)butane-1,2-diimine
CID 87821792
(3-ethyl-5-octyl-4-phenylphenyl)-[1-(3-hexyl-5-phenylphenyl)but-1-en-2-yl]diazene
CID 87959943
1-(3,4-dihexylphenyl)but-1-en-2-yl-ethyl-(3,4,5-triphenylphenyl)iminoazanium
CID 91114922
(3-butyl-4,5-dioctylphenyl)-[2-(3,4-dibutyl-5-phenylphenyl)ethenyl]diazene
CID 87820850
(4-butyl-3-ethyl-5-phenylphenyl)imino-[1-(3-hexyl-4,5-dimethylphenyl)but-1-en-2-yl]-methylazanium
CID 90717182
1,3-dibutyl-2-phenylbenzene
CID 15421912
(3,4-dimethyl-5-octylphenyl)imino-[1-(3-ethyl-4-methyl-5-phenylphenyl)but-1-en-2-yl]-methylazanium
CID 91512021
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
2-(3,5-dibutyl-4-ethylphenyl)ethenyl-(3,4-dibutyl-5-phenylphenyl)diazene
CID 87818999
6-nonyl-3,4-diphenylphthalaldehyde
CID 87274441
2-(3-butyl-4,5-diphenylphenyl)ethenyl-(3-methyl-5-phenylphenyl)diazene
CID 87819794

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium?
The IUPAC name of 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium (CID 87964252) is 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium.
What is the SMILES notation for 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium?
The canonical SMILES for 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium is CCCCCCCCc1cc(/N=[N+](/C=Cc2cc(CCCC)c(-c3ccccc3)c(CCCCCCCC)c2)CC)cc(CC)c1-c1ccccc1.
What is the InChIKey of 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium?
The InChIKey is VTNOZFRWMUXOBL-RQSWBEGSSA-N. The full InChI is InChI=1S/C50H69N2/c1-6-11-14-16-18-22-33-46-38-41(37-45(28-13-8-3)50(46)44-31-26-21-27-32-44)35-36-52(10-5)51-48-39-42(9-4)49(43-29-24-20-25-30-43)47(40-48)34-23-19-17-15-12-7-2/h20-21,24-27,29-32,35-40H,6-19,22-23,28,33-34H2,1-5H3/q+1/b36-35?,52-51+.
What are the key properties of 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium?
2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium has a molecular weight of 698.12 g/mol, XLogP of 15.52, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-5-octyl-4-phenylphenyl)ethenyl-ethyl-(3-ethyl-5-octyl-4-phenylphenyl)iminoazanium is sourced from PubChem (CID 87964252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).