8-methoxy-2,5-dimethylphenanthridin-5-ium chloride

C16H16ClNO — CID 90643948

IUPAC8-methoxy-2,5-dimethylphenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c[n+](C)c1ccc(C)cc21.[Cl-]
InChIInChI=1S/C16H16NO.ClH/c1-11-4-7-16-15(8-11)14-6-5-13(18-3)9-12(14)10-17(16)2;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyQJAZBUMTFQTGSS-UHFFFAOYSA-M
MW273.76 g/mol
LogP0.14
Rot. Bonds1

About 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride

8-methoxy-2,5-dimethylphenanthridin-5-ium chloride (PubChem CID 90643948) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride.

Molecular Properties

Compound Name8-methoxy-2,5-dimethylphenanthridin-5-ium chloride
PubChem CID90643948
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name8-methoxy-2,5-dimethylphenanthridin-5-ium chloride
SMILESCOc1ccc2c(c1)c[n+](C)c1ccc(C)cc21.[Cl-]
InChIInChI=1S/C16H16NO.ClH/c1-11-4-7-16-15(8-11)14-6-5-13(18-3)9-12(14)10-17(16)2;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyQJAZBUMTFQTGSS-UHFFFAOYSA-M
XLogP0.14
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride?
The IUPAC name of 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride (CID 90643948) is 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride.
What is the SMILES notation for 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride?
The canonical SMILES for 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride is COc1ccc2c(c1)c[n+](C)c1ccc(C)cc21.[Cl-].
What is the InChIKey of 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride?
The InChIKey is QJAZBUMTFQTGSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO.ClH/c1-11-4-7-16-15(8-11)14-6-5-13(18-3)9-12(14)10-17(16)2;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride?
8-methoxy-2,5-dimethylphenanthridin-5-ium chloride has a molecular weight of 273.76 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,5-dimethylphenanthridin-5-ium chloride is sourced from PubChem (CID 90643948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).