8,9-dimethoxy-5-methylphenanthridin-5-ium

C16H16NO2+ — CID 3301517

IUPAC8,9-dimethoxy-5-methylphenanthridin-5-ium
SMILESCOc1cc2c[n+](C)c3ccccc3c2cc1OC
InChIInChI=1S/C16H16NO2/c1-17-10-11-8-15(18-2)16(19-3)9-13(11)12-6-4-5-7-14(12)17/h4-10H,1-3H3/q+1
InChIKeyJYXCVWQNWVRMHK-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.83
Rot. Bonds2

About 8,9-dimethoxy-5-methylphenanthridin-5-ium

8,9-dimethoxy-5-methylphenanthridin-5-ium (PubChem CID 3301517) has the molecular formula C16H16NO2+ and a molecular weight of 254.31 g/mol. Its IUPAC name is 8,9-dimethoxy-5-methylphenanthridin-5-ium.

Molecular Properties

Compound Name8,9-dimethoxy-5-methylphenanthridin-5-ium
PubChem CID3301517
Molecular FormulaC16H16NO2+
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name8,9-dimethoxy-5-methylphenanthridin-5-ium
SMILESCOc1cc2c[n+](C)c3ccccc3c2cc1OC
InChIInChI=1S/C16H16NO2/c1-17-10-11-8-15(18-2)16(19-3)9-13(11)12-6-4-5-7-14(12)17/h4-10H,1-3H3/q+1
InChIKeyJYXCVWQNWVRMHK-UHFFFAOYSA-N
XLogP2.83
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

5-methylphenanthridin-5-ium-8,9-diol
CID 12831238
9,10-dimethoxy-5-methyl-[1]benzothiolo[2,3-c]quinolin-5-ium
CID 14000337
2,3,8,9-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium;iodide;hydrate
CID 21155216
4-methoxy-1-methyl-3-methylsulfanylquinolin-1-ium
CID 101348077
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501
2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
CID 19610797
4-methoxy-1,2-dimethylquinolin-1-ium
CID 3299774
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
4-methoxy-1,2-dimethylquinolin-1-ium iodide
CID 18006525
2,3,8,9-tetramethoxy-6,11-dimethyl-11H-indeno[1,2-c]isoquinolin-6-ium chloride
CID 3079354
9,10-dimethoxyisoquinolino[2,1-a]quinolin-5-ium-7-ol bromide
CID 53343548
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
CID 23296079

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5-methylphenanthridin-5-ium?
The IUPAC name of 8,9-dimethoxy-5-methylphenanthridin-5-ium (CID 3301517) is 8,9-dimethoxy-5-methylphenanthridin-5-ium.
What is the SMILES notation for 8,9-dimethoxy-5-methylphenanthridin-5-ium?
The canonical SMILES for 8,9-dimethoxy-5-methylphenanthridin-5-ium is COc1cc2c[n+](C)c3ccccc3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-5-methylphenanthridin-5-ium?
The InChIKey is JYXCVWQNWVRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO2/c1-17-10-11-8-15(18-2)16(19-3)9-13(11)12-6-4-5-7-14(12)17/h4-10H,1-3H3/q+1.
What are the key properties of 8,9-dimethoxy-5-methylphenanthridin-5-ium?
8,9-dimethoxy-5-methylphenanthridin-5-ium has a molecular weight of 254.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5-methylphenanthridin-5-ium is sourced from PubChem (CID 3301517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).