N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride

C18H22Cl3N5O2 — CID 3019926

IUPACN'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
SMILESCCN(CCN(C)C)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.Cl
InChIInChI=1S/C18H21Cl2N5O2.ClH/c1-4-24(10-9-23(2)3)14-7-5-13(6-8-14)21-22-18-16(19)11-15(25(26)27)12-17(18)20;/h5-8,11-12H,4,9-10H2,1-3H3;1H/b22-21+;
InChIKeyJFHQTFGGTCDQTF-QUABFQRHSA-N
MW446.77 g/mol
LogP6.13
Rot. Bonds8

About N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride

N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 3019926) has the molecular formula C18H22Cl3N5O2 and a molecular weight of 446.77 g/mol. Its IUPAC name is N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
PubChem CID3019926
Molecular FormulaC18H22Cl3N5O2
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC NameN'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride
SMILESCCN(CCN(C)C)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.Cl
InChIInChI=1S/C18H21Cl2N5O2.ClH/c1-4-24(10-9-23(2)3)14-7-5-13(6-8-14)21-22-18-16(19)11-15(25(26)27)12-17(18)20;/h5-8,11-12H,4,9-10H2,1-3H3;1H/b22-21+;
InChIKeyJFHQTFGGTCDQTF-QUABFQRHSA-N
XLogP6.13
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.77
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

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CID 163994512
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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride (CID 3019926) is N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride is CCN(CCN(C)C)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1.Cl.
What is the InChIKey of N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride?
The InChIKey is JFHQTFGGTCDQTF-QUABFQRHSA-N. The full InChI is InChI=1S/C18H21Cl2N5O2.ClH/c1-4-24(10-9-23(2)3)14-7-5-13(6-8-14)21-22-18-16(19)11-15(25(26)27)12-17(18)20;/h5-8,11-12H,4,9-10H2,1-3H3;1H/b22-21+;.
What are the key properties of N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride?
N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 446.77 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 3019926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).