N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine

C23H31N6O3+ — CID 135220913

IUPACN-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine
SMILESCOc1ccc(/N=N/c2ccc(C(C)NCC[N+]34CCN(CC3)CC4)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H31N6O3/c1-18(24-9-13-29-14-10-27(11-15-29)12-16-29)19-3-5-20(6-4-19)25-26-22-8-7-21(32-2)17-23(22)28(30)31/h3-8,17-18,24H,9-16H2,1-2H3/q+1/b26-25+
InChIKeyUHTHTNJWTNEUTP-OCEACIFDSA-N
MW439.54 g/mol
LogP3.82
Rot. Bonds9

About N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine

N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine (PubChem CID 135220913) has the molecular formula C23H31N6O3+ and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine
PubChem CID135220913
Molecular FormulaC23H31N6O3+
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC NameN-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine
SMILESCOc1ccc(/N=N/c2ccc(C(C)NCC[N+]34CCN(CC3)CC4)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H31N6O3/c1-18(24-9-13-29-14-10-27(11-15-29)12-16-29)19-3-5-20(6-4-19)25-26-22-8-7-21(32-2)17-23(22)28(30)31/h3-8,17-18,24H,9-16H2,1-2H3/q+1/b26-25+
InChIKeyUHTHTNJWTNEUTP-OCEACIFDSA-N
XLogP3.82
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-2-nitrophenyl)diazenyl]-5-(3-trimethylsilylpropoxy)phenol
CID 135703983
2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate
CID 3015904
4-methoxy-2-nitro-1-(sulfonylamino)benzene
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N,N'-bis[1-(6-methoxynaphthalen-2-yl)ethyl]ethane-1,2-diamine
CID 23154308
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
(E)-3-hydroxy-2-[(4-methoxy-2-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624063
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
[4-(1-azidopentan-3-yl)phenyl]-[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazene
CID 134530520
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine?
The IUPAC name of N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine (CID 135220913) is N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine.
What is the SMILES notation for N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine?
The canonical SMILES for N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine is COc1ccc(/N=N/c2ccc(C(C)NCC[N+]34CCN(CC3)CC4)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine?
The InChIKey is UHTHTNJWTNEUTP-OCEACIFDSA-N. The full InChI is InChI=1S/C23H31N6O3/c1-18(24-9-13-29-14-10-27(11-15-29)12-16-29)19-3-5-20(6-4-19)25-26-22-8-7-21(32-2)17-23(22)28(30)31/h3-8,17-18,24H,9-16H2,1-2H3/q+1/b26-25+.
What are the key properties of N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine?
N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine has a molecular weight of 439.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine is sourced from PubChem (CID 135220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).