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

C23H22NO5+ — CID 102594482

IUPAC3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
SMILESCCOc1cc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c(OC)c1OC
InChIInChI=1S/C23H22NO5/c1-5-27-20-10-16-14-7-6-13-8-18-19(29-12-28-18)9-15(13)21(14)24(2)11-17(16)22(25-3)23(20)26-4/h6-11H,5,12H2,1-4H3/q+1
InChIKeyOCHVEIWLDXUQEC-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.12
Rot. Bonds4

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

3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium (PubChem CID 102594482) has the molecular formula C23H22NO5+ and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium.

Molecular Properties

Compound Name3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
PubChem CID102594482
Molecular FormulaC23H22NO5+
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
SMILESCCOc1cc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c(OC)c1OC
InChIInChI=1S/C23H22NO5/c1-5-27-20-10-16-14-7-6-13-8-18-19(29-12-28-18)9-15(13)21(14)24(2)11-17(16)22(25-3)23(20)26-4/h6-11H,5,12H2,1-4H3/q+1
InChIKeyOCHVEIWLDXUQEC-UHFFFAOYSA-N
XLogP4.12
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.12
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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Related Compounds

2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501
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
[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
CID 58064905
carbanide;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 158534964
9-benzyl-2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium
CID 70875920
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 13394149
CID 174910342
CID 174910342
2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride
CID 69462326
hydrogen sulfite;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;hydroxide
CID 162299965
7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
CID 25164618
2-hydroxypropanoate;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 22155076
(3-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;(4-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol;bis((6-benzyl-1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl)methanol);9-benzyl-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 162250238

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
The IUPAC name of 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium (CID 102594482) is 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium.
What is the SMILES notation for 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
The canonical SMILES for 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium is CCOc1cc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c(OC)c1OC.
What is the InChIKey of 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
The InChIKey is OCHVEIWLDXUQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO5/c1-5-27-20-10-16-14-7-6-13-8-18-19(29-12-28-18)9-15(13)21(14)24(2)11-17(16)22(25-3)23(20)26-4/h6-11H,5,12H2,1-4H3/q+1.
What are the key properties of 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium?
3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium has a molecular weight of 392.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium is sourced from PubChem (CID 102594482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).