5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide

C21H20BrHgN3+2 — CID 67510032

IUPAC5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-].[Hg+2]
InChIInChI=1S/C21H19N3.BrH.Hg/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;/q;;+2
InChIKeyKJZOLBGSKVHNDE-UHFFFAOYSA-N
MW594.91 g/mol
LogP1.13
Rot. Bonds2

About 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide

5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide (PubChem CID 67510032) has the molecular formula C21H20BrHgN3+2 and a molecular weight of 594.91 g/mol. Its IUPAC name is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide.

Molecular Properties

Compound Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
PubChem CID67510032
Molecular FormulaC21H20BrHgN3+2
Molecular Weight594.91 g/mol
Exact Mass595.05
IUPAC Name5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
SMILESCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-].[Hg+2]
InChIInChI=1S/C21H19N3.BrH.Hg/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;/q;;+2
InChIKeyKJZOLBGSKVHNDE-UHFFFAOYSA-N
XLogP1.13
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.91
LogP ≤ 51.13
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide?
The IUPAC name of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide (CID 67510032) is 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide.
What is the SMILES notation for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide?
The canonical SMILES for 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide is CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-].[Hg+2].
What is the InChIKey of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide?
The InChIKey is KJZOLBGSKVHNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3.BrH.Hg/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;/q;;+2.
What are the key properties of 5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide?
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide has a molecular weight of 594.91 g/mol, XLogP of 1.13, 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;mercury(2+);bromide is sourced from PubChem (CID 67510032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).