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

C20H16NO4+ — CID 144759738

IUPAC1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
SMILESCOc1ccc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIInChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3/p+1
InChIKeyJGUNQXPMULKFNY-UHFFFAOYSA-O
MW334.35 g/mol
LogP3.71
Rot. Bonds2

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

1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium (PubChem CID 144759738) has the molecular formula C20H16NO4+ and a molecular weight of 334.35 g/mol. Its IUPAC name is 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium.

Molecular Properties

Compound Name1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
PubChem CID144759738
Molecular FormulaC20H16NO4+
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
SMILESCOc1ccc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIInChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3/p+1
InChIKeyJGUNQXPMULKFNY-UHFFFAOYSA-O
XLogP3.71
TPSA51.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;hydrogen sulfate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 10260067
3-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-4-ol
CID 101444899
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
4-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1H-benzo[f][2]benzofuran-3-one
CID 11122050
3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 102594482
N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 163032476
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
The IUPAC name of 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium (CID 144759738) is 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium.
What is the SMILES notation for 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
The canonical SMILES for 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium is COc1ccc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c1OC.
What is the InChIKey of 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
The InChIKey is JGUNQXPMULKFNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3/p+1.
What are the key properties of 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium has a molecular weight of 334.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium is sourced from PubChem (CID 144759738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).