2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate

C21H28N6O6S — CID 3015904

IUPAC2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate
SMILESCC(NCC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C20H25N6O2.CH4O4S/c1-15(22-11-12-26(2,3)4)16-5-7-18(8-6-16)23-24-20-10-9-19(25(27)28)13-17(20)14-21;1-5-6(2,3)4/h5-10,13,15,22H,11-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b24-23+;
InChIKeyJCDCIALIGLFFJI-XMXXDQCKSA-M
MW492.56 g/mol
LogP3.33
Rot. Bonds9

About 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate

2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate (PubChem CID 3015904) has the molecular formula C21H28N6O6S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate
PubChem CID3015904
Molecular FormulaC21H28N6O6S
Molecular Weight492.56 g/mol
Exact Mass492.18
IUPAC Name2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate
SMILESCC(NCC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C20H25N6O2.CH4O4S/c1-15(22-11-12-26(2,3)4)16-5-7-18(8-6-16)23-24-20-10-9-19(25(27)28)13-17(20)14-21;1-5-6(2,3)4/h5-10,13,15,22H,11-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b24-23+;
InChIKeyJCDCIALIGLFFJI-XMXXDQCKSA-M
XLogP3.33
TPSA170.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
N-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1-[4-[(4-methoxy-2-nitrophenyl)diazenyl]phenyl]ethanamine
CID 135220913
2-[[3-cyano-5-[(2-cyano-4-nitrophenyl)diazenyl]-4-phenylthiophen-2-yl]amino]ethyl methanesulfonate
CID 136680538
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
2-methyl-2-methylsulfonyl-N-[1-(4-nitrophenyl)ethyl]propan-1-amine
CID 79551875
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
N-[1-(4-nitrophenyl)ethyl]octan-1-amine
CID 115566762
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[1-(4-nitrophenyl)ethylamino]ethyl carbamate
CID 83210126

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate?
The IUPAC name of 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate (CID 3015904) is 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate?
The canonical SMILES for 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate is CC(NCC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1.COS(=O)(=O)[O-].
What is the InChIKey of 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate?
The InChIKey is JCDCIALIGLFFJI-XMXXDQCKSA-M. The full InChI is InChI=1S/C20H25N6O2.CH4O4S/c1-15(22-11-12-26(2,3)4)16-5-7-18(8-6-16)23-24-20-10-9-19(25(27)28)13-17(20)14-21;1-5-6(2,3)4/h5-10,13,15,22H,11-12H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b24-23+;.
What are the key properties of 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate?
2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate has a molecular weight of 492.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 3015904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).