Ethidium Bromide

C21H20BrN3 — CID 14710

IUPAC5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
SMILESCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]
InChIInChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H
InChIKeyZMMJGEGLRURXTF-UHFFFAOYSA-N
MW394.30 g/mol
LogP—
Rot. Bonds2

About Ethidium Bromide

Ethidium Bromide (PubChem CID 14710) has the molecular formula C21H20BrN3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide.

Molecular Properties

Compound NameEthidium Bromide
PubChem CID14710
Molecular FormulaC21H20BrN3
Molecular Weight394.30 g/mol
Exact Mass393.08
IUPAC Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
SMILESCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]
InChIInChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H
InChIKeyZMMJGEGLRURXTF-UHFFFAOYSA-N
XLogP—
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity419

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dequalinium Chloride
CID 10649
Proflavine
CID 7099
Acridine Orange Base
CID 62344
Acriflavine
CID 443101
Dequalinium
CID 2993
Propidium Iodide
CID 104981
C.I. Basic Red 2
CID 2723800
3,6-Diamino-10-methylacridinium Chloride
CID 6842
JP1302
CID 540335
3,6-Acridinediamine, hydrochloride (1:1)
CID 197873
3,6-Acridinediamine, 2,7-dimethyl-
CID 7081
1,1'-Diethyl-2,2'-cyanine iodide
CID 5484462

Frequently Asked Questions

What is the IUPAC name of Ethidium Bromide?
The IUPAC name of Ethidium Bromide (CID 14710) is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide.
What is the SMILES notation for Ethidium Bromide?
The canonical SMILES for Ethidium Bromide is CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-].
What is the InChIKey of Ethidium Bromide?
The InChIKey is ZMMJGEGLRURXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H.
What are the key properties of Ethidium Bromide?
Ethidium Bromide has a molecular weight of 394.30 g/mol, XLogP of not available, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethidium Bromide is sourced from PubChem (CID 14710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).