(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane

C21H31N3O — CID 145428610

IUPAC(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane
SMILESC=C/C(O)=C\C(=C/C)\N=N\c1ccc(N)c(C=C)c1C=C.CC.CC
InChIInChI=1S/C17H19N3O.2C2H6/c1-5-12(11-13(21)6-2)19-20-17-10-9-16(18)14(7-3)15(17)8-4;2*1-2/h5-11,21H,2-4,18H2,1H3;2*1-2H3/b12-5+,13-11+,20-19+;;
InChIKeyBFWXUGSFIJOGLQ-YXIJEDRISA-N
MW341.50 g/mol
LogP7.22
Rot. Bonds6

About (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane

(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane (PubChem CID 145428610) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane.

Molecular Properties

Compound Name(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane
PubChem CID145428610
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane
SMILESC=C/C(O)=C\C(=C/C)\N=N\c1ccc(N)c(C=C)c1C=C.CC.CC
InChIInChI=1S/C17H19N3O.2C2H6/c1-5-12(11-13(21)6-2)19-20-17-10-9-16(18)14(7-3)15(17)8-4;2*1-2/h5-11,21H,2-4,18H2,1H3;2*1-2H3/b12-5+,13-11+,20-19+;;
InChIKeyBFWXUGSFIJOGLQ-YXIJEDRISA-N
XLogP7.22
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(ethenyl)-4-[[4-(trifluoromethyl)phenyl]diazenyl]aniline
CID 123575923
3,4-bis(ethenyl)-2-propan-2-ylaniline
CID 144871801
4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol
CID 167030744
2,3-bis(ethenyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 143565766
4-amino-2,3-bis(ethenyl)-6-methylphenol
CID 163302498
3-bromo-2-ethenyl-4-methylaniline
CID 154990614
2,3-bis(ethenyl)aniline
CID 22666736
ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline
CID 171801546
2-bromo-3,4-bis(ethenyl)aniline
CID 166695071
2,3-bis(ethenyl)-4-methyl-5-nitrosoaniline
CID 142851551
4-ethenyl-2,3-diethylaniline
CID 70188085
6-amino-2-(dimethylamino)-3-ethenylbenzaldehyde
CID 151812227

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane?
The IUPAC name of (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane (CID 145428610) is (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane.
What is the SMILES notation for (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane?
The canonical SMILES for (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane is C=C/C(O)=C\C(=C/C)\N=N\c1ccc(N)c(C=C)c1C=C.CC.CC.
What is the InChIKey of (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane?
The InChIKey is BFWXUGSFIJOGLQ-YXIJEDRISA-N. The full InChI is InChI=1S/C17H19N3O.2C2H6/c1-5-12(11-13(21)6-2)19-20-17-10-9-16(18)14(7-3)15(17)8-4;2*1-2/h5-11,21H,2-4,18H2,1H3;2*1-2H3/b12-5+,13-11+,20-19+;;.
What are the key properties of (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane?
(3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane has a molecular weight of 341.50 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[[4-amino-2,3-bis(ethenyl)phenyl]diazenyl]hepta-1,3,5-trien-3-ol;ethane is sourced from PubChem (CID 145428610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).