1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide

C21H19NO5 — CID 5351594

IUPAC1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide
SMILESCOc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[OH-]
InChIInChI=1S/C21H18NO4.H2O/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;/h4-10H,11H2,1-3H3;1H2/q+1;/p-1
InChIKeyYZYNINHQZLUUAW-UHFFFAOYSA-M
MW365.39 g/mol
LogP3.54
Rot. Bonds2

About 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide

1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide (PubChem CID 5351594) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide.

Molecular Properties

Compound Name1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide
PubChem CID5351594
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide
SMILESCOc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[OH-]
InChIInChI=1S/C21H18NO4.H2O/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;/h4-10H,11H2,1-3H3;1H2/q+1;/p-1
InChIKeyYZYNINHQZLUUAW-UHFFFAOYSA-M
XLogP3.54
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide?
The IUPAC name of 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide (CID 5351594) is 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide.
What is the SMILES notation for 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide?
The canonical SMILES for 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide is COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[OH-].
What is the InChIKey of 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide?
The InChIKey is YZYNINHQZLUUAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18NO4.H2O/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;/h4-10H,11H2,1-3H3;1H2/q+1;/p-1.
What are the key properties of 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide?
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide has a molecular weight of 365.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide is sourced from PubChem (CID 5351594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).