5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide

C21H20BrN3 — CID 14710

IUPAC5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[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
MW394.32 g/mol
LogP1.14
Rot. Bonds2

About 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide

5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide (PubChem CID 14710) has the molecular formula C21H20BrN3 and a molecular weight of 394.32 g/mol. Its IUPAC name is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide.

Molecular Properties

Compound Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
PubChem CID14710
Molecular FormulaC21H20BrN3
Molecular Weight394.32 g/mol
Exact Mass393.08
IUPAC Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[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
XLogP1.14
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide?
The IUPAC name of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide (CID 14710) is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide.
What is the SMILES notation for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide?
The canonical SMILES for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide is CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-].
What is the InChIKey of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine 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 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide?
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide has a molecular weight of 394.32 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide is sourced from PubChem (CID 14710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).