6-benzyl-5-methylphenanthridin-5-ium chloride

C21H18ClN — CID 24841138

IUPAC6-benzyl-5-methylphenanthridin-5-ium chloride
SMILESC[n+]1c(Cc2ccccc2)c2ccccc2c2ccccc21.[Cl-]
InChIInChI=1S/C21H18N.ClH/c1-22-20-14-8-7-12-18(20)17-11-5-6-13-19(17)21(22)15-16-9-3-2-4-10-16;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyJXJYHLBSYUIYHE-UHFFFAOYSA-M
MW319.84 g/mol
LogP1.41
Rot. Bonds2

About 6-benzyl-5-methylphenanthridin-5-ium chloride

6-benzyl-5-methylphenanthridin-5-ium chloride (PubChem CID 24841138) has the molecular formula C21H18ClN and a molecular weight of 319.84 g/mol. Its IUPAC name is 6-benzyl-5-methylphenanthridin-5-ium chloride.

Molecular Properties

Compound Name6-benzyl-5-methylphenanthridin-5-ium chloride
PubChem CID24841138
Molecular FormulaC21H18ClN
Molecular Weight319.84 g/mol
Exact Mass319.11
IUPAC Name6-benzyl-5-methylphenanthridin-5-ium chloride
SMILESC[n+]1c(Cc2ccccc2)c2ccccc2c2ccccc21.[Cl-]
InChIInChI=1S/C21H18N.ClH/c1-22-20-14-8-7-12-18(20)17-11-5-6-13-19(17)21(22)15-16-9-3-2-4-10-16;/h2-14H,15H2,1H3;1H/q+1;/p-1
InChIKeyJXJYHLBSYUIYHE-UHFFFAOYSA-M
XLogP1.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 6-benzyl-5-methylphenanthridin-5-ium chloride?
The IUPAC name of 6-benzyl-5-methylphenanthridin-5-ium chloride (CID 24841138) is 6-benzyl-5-methylphenanthridin-5-ium chloride.
What is the SMILES notation for 6-benzyl-5-methylphenanthridin-5-ium chloride?
The canonical SMILES for 6-benzyl-5-methylphenanthridin-5-ium chloride is C[n+]1c(Cc2ccccc2)c2ccccc2c2ccccc21.[Cl-].
What is the InChIKey of 6-benzyl-5-methylphenanthridin-5-ium chloride?
The InChIKey is JXJYHLBSYUIYHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N.ClH/c1-22-20-14-8-7-12-18(20)17-11-5-6-13-19(17)21(22)15-16-9-3-2-4-10-16;/h2-14H,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-benzyl-5-methylphenanthridin-5-ium chloride?
6-benzyl-5-methylphenanthridin-5-ium chloride has a molecular weight of 319.84 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-methylphenanthridin-5-ium chloride is sourced from PubChem (CID 24841138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).