[3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium

C20H20Br2N3O2+ — CID 135626039

IUPAC[3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)c1cccc(/N=C2\C=C(Br)C(=O)c3c(N)cc(Br)c(O)c32)c1
InChIInChI=1S/C20H19Br2N3O2/c1-4-25(2,3)12-7-5-6-11(8-12)24-16-10-14(22)19(26)17-15(23)9-13(21)20(27)18(16)17/h5-10H,4H2,1-3H3,(H2-,23,24,26,27)/p+1
InChIKeyVLXYAZJNBZZILN-UHFFFAOYSA-O
MW494.21 g/mol
LogP4.92
Rot. Bonds3

About [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium

[3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium (PubChem CID 135626039) has the molecular formula C20H20Br2N3O2+ and a molecular weight of 494.21 g/mol. Its IUPAC name is [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium
PubChem CID135626039
Molecular FormulaC20H20Br2N3O2+
Molecular Weight494.21 g/mol
Exact Mass491.99
IUPAC Name[3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)c1cccc(/N=C2\C=C(Br)C(=O)c3c(N)cc(Br)c(O)c32)c1
InChIInChI=1S/C20H19Br2N3O2/c1-4-25(2,3)12-7-5-6-11(8-12)24-16-10-14(22)19(26)17-15(23)9-13(21)20(27)18(16)17/h5-10H,4H2,1-3H3,(H2-,23,24,26,27)/p+1
InChIKeyVLXYAZJNBZZILN-UHFFFAOYSA-O
XLogP4.92
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.21
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium?
The IUPAC name of [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium (CID 135626039) is [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium.
What is the SMILES notation for [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium?
The canonical SMILES for [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium is CC[N+](C)(C)c1cccc(/N=C2\C=C(Br)C(=O)c3c(N)cc(Br)c(O)c32)c1.
What is the InChIKey of [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium?
The InChIKey is VLXYAZJNBZZILN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19Br2N3O2/c1-4-25(2,3)12-7-5-6-11(8-12)24-16-10-14(22)19(26)17-15(23)9-13(21)20(27)18(16)17/h5-10H,4H2,1-3H3,(H2-,23,24,26,27)/p+1.
What are the key properties of [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium?
[3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium has a molecular weight of 494.21 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-3,7-dibromo-8-hydroxy-4-oxonaphthalen-1-ylidene)amino]phenyl]-ethyl-dimethylazanium is sourced from PubChem (CID 135626039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).