4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide

C22H22N4O6 — CID 163124127

IUPAC4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide
SMILESNc1ccccc1C=Cc1cc(C=Cc2cccc([NH+]([O-])O)c2)c([NH+]([O-])O)cc1[NH+]([O-])O
InChIInChI=1S/C22H22N4O6/c23-20-7-2-1-5-16(20)10-11-18-13-17(21(25(29)30)14-22(18)26(31)32)9-8-15-4-3-6-19(12-15)24(27)28/h1-14,24-27,29,31H,23H2
InChIKeyCPPLSHLHYMJALM-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.82
Rot. Bonds7

About 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide

4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide (PubChem CID 163124127) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide
PubChem CID163124127
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide
SMILESNc1ccccc1C=Cc1cc(C=Cc2cccc([NH+]([O-])O)c2)c([NH+]([O-])O)cc1[NH+]([O-])O
InChIInChI=1S/C22H22N4O6/c23-20-7-2-1-5-16(20)10-11-18-13-17(21(25(29)30)14-22(18)26(31)32)9-8-15-4-3-6-19(12-15)24(27)28/h1-14,24-27,29,31H,23H2
InChIKeyCPPLSHLHYMJALM-UHFFFAOYSA-N
XLogP0.82
TPSA169.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 50.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-hydroxy-4-(2-phenylethenyl)benzeneamine oxide
CID 163169855
N-[4-[2-(2-aminophenyl)ethenyl]-5-(dihydroxyamino)-2-[2-[3-(dioxidoamino)phenyl]ethenyl]phenyl]-N-oxidohydroxylamine
CID 163124128
2-[(E)-2-(2-aminophenyl)ethenyl]aniline;bis(dihydroxy(oxo)phosphanium)
CID 88516542
2,3-bis[(E)-2-phenylethenyl]aniline
CID 22251468
2-[(E)-2-(4-bromophenyl)ethenyl]aniline
CID 70367525
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
2-[(E)-2-[4-[(E)-2-(2-aminophenyl)ethenyl]-2,5-dichlorophenyl]ethenyl]aniline
CID 70478273
3-(2-phenylethenyl)benzene-1,2-diamine;propan-1-ol
CID 174558761
(2R,3R)-N,3-dihydroxy-2-phenyl-5-(2-phenylethenyl)-2,3-dihydro-1H-indol-6-amine oxide
CID 163163352
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
2-[(E)-2-anthracen-1-ylethenyl]aniline
CID 87879813
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide?
The IUPAC name of 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide (CID 163124127) is 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide.
What is the SMILES notation for 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide?
The canonical SMILES for 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide is Nc1ccccc1C=Cc1cc(C=Cc2cccc([NH+]([O-])O)c2)c([NH+]([O-])O)cc1[NH+]([O-])O.
What is the InChIKey of 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide?
The InChIKey is CPPLSHLHYMJALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c23-20-7-2-1-5-16(20)10-11-18-13-17(21(25(29)30)14-22(18)26(31)32)9-8-15-4-3-6-19(12-15)24(27)28/h1-14,24-27,29,31H,23H2.
What are the key properties of 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide?
4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide has a molecular weight of 438.44 g/mol, XLogP of 0.82, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminophenyl)ethenyl]-1-N,3-N-dihydroxy-6-[2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]benzene-1,3-diamine oxide is sourced from PubChem (CID 163124127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).