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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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).