8-methoxy-5,6-dimethylphenanthridin-5-ium bromide

C16H16BrNO — CID 24841243

IUPAC8-methoxy-5,6-dimethylphenanthridin-5-ium bromide
SMILESCOc1ccc2c(c1)c(C)[n+](C)c1ccccc21.[Br-]
InChIInChI=1S/C16H16NO.BrH/c1-11-15-10-12(18-3)8-9-13(15)14-6-4-5-7-16(14)17(11)2;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeySNKAFXPRHQHGHK-UHFFFAOYSA-M
MW318.21 g/mol
LogP0.14
Rot. Bonds1

About 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide

8-methoxy-5,6-dimethylphenanthridin-5-ium bromide (PubChem CID 24841243) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide.

Molecular Properties

Compound Name8-methoxy-5,6-dimethylphenanthridin-5-ium bromide
PubChem CID24841243
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name8-methoxy-5,6-dimethylphenanthridin-5-ium bromide
SMILESCOc1ccc2c(c1)c(C)[n+](C)c1ccccc21.[Br-]
InChIInChI=1S/C16H16NO.BrH/c1-11-15-10-12(18-3)8-9-13(15)14-6-4-5-7-16(14)17(11)2;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeySNKAFXPRHQHGHK-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 ≤ 500318.21
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-5,6-dimethylphenanthridin-5-ium bromide?
The IUPAC name of 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide (CID 24841243) is 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide.
What is the SMILES notation for 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide?
The canonical SMILES for 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide is COc1ccc2c(c1)c(C)[n+](C)c1ccccc21.[Br-].
What is the InChIKey of 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide?
The InChIKey is SNKAFXPRHQHGHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO.BrH/c1-11-15-10-12(18-3)8-9-13(15)14-6-4-5-7-16(14)17(11)2;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 8-methoxy-5,6-dimethylphenanthridin-5-ium bromide?
8-methoxy-5,6-dimethylphenanthridin-5-ium bromide has a molecular weight of 318.21 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-5,6-dimethylphenanthridin-5-ium bromide is sourced from PubChem (CID 24841243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).