amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride

C18H23Cl3N6O2 — CID 71438179

IUPACamino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
SMILESC[N+](C)(N)CCNCCc1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.[Cl-]
InChIInChI=1S/C18H23Cl2N6O2.ClH/c1-26(2,21)10-9-22-8-7-13-3-5-14(6-4-13)23-24-18-16(19)11-15(25(27)28)12-17(18)20;/h3-6,11-12,22H,7-10,21H2,1-2H3;1H/q+1;/p-1/b24-23+;
InChIKeyATBWRKOFKMRJRF-XMXXDQCKSA-M
MW461.78 g/mol
LogP1.40
Rot. Bonds9

About amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride

amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride (PubChem CID 71438179) has the molecular formula C18H23Cl3N6O2 and a molecular weight of 461.78 g/mol. Its IUPAC name is amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride.

Molecular Properties

Compound Nameamino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
PubChem CID71438179
Molecular FormulaC18H23Cl3N6O2
Molecular Weight461.78 g/mol
Exact Mass460.09
IUPAC Nameamino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
SMILESC[N+](C)(N)CCNCCc1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.[Cl-]
InChIInChI=1S/C18H23Cl2N6O2.ClH/c1-26(2,21)10-9-22-8-7-13-3-5-14(6-4-13)23-24-18-16(19)11-15(25(27)28)12-17(18)20;/h3-6,11-12,22H,7-10,21H2,1-2H3;1H/q+1;/p-1/b24-23+;
InChIKeyATBWRKOFKMRJRF-XMXXDQCKSA-M
XLogP1.40
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

amino-[2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride
CID 71437829
2-[2-[4-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl carbamate
CID 154299544
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
CID 163994512
N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
CID 89180615
N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
CID 3019926
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179

Frequently Asked Questions

What is the IUPAC name of amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride?
The IUPAC name of amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride (CID 71438179) is amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride.
What is the SMILES notation for amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride?
The canonical SMILES for amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride is C[N+](C)(N)CCNCCc1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.[Cl-].
What is the InChIKey of amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride?
The InChIKey is ATBWRKOFKMRJRF-XMXXDQCKSA-M. The full InChI is InChI=1S/C18H23Cl2N6O2.ClH/c1-26(2,21)10-9-22-8-7-13-3-5-14(6-4-13)23-24-18-16(19)11-15(25(27)28)12-17(18)20;/h3-6,11-12,22H,7-10,21H2,1-2H3;1H/q+1;/p-1/b24-23+;.
What are the key properties of amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride?
amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride has a molecular weight of 461.78 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-[2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]ethylamino]ethyl]-dimethylazanium chloride is sourced from PubChem (CID 71438179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).