9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol

C20H16NO4+ — CID 66720564

IUPAC9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol
SMILESCOc1ccc2c(c[n+](C)c3c4ccc5c(c4ccc23)OCO5)c1O
InChIInChI=1S/C20H15NO4/c1-21-9-15-11(5-7-16(23-2)19(15)22)12-3-4-14-13(18(12)21)6-8-17-20(14)25-10-24-17/h3-9H,10H2,1-2H3/p+1
InChIKeyVTJXCKCDLMWNRM-UHFFFAOYSA-O
MW334.35 g/mol
LogP3.41
Rot. Bonds1

About 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol

9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol (PubChem CID 66720564) has the molecular formula C20H16NO4+ and a molecular weight of 334.35 g/mol. Its IUPAC name is 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol.

Molecular Properties

Compound Name9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol
PubChem CID66720564
Molecular FormulaC20H16NO4+
Molecular Weight334.35 g/mol
Exact Mass334.11
IUPAC Name9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol
SMILESCOc1ccc2c(c[n+](C)c3c4ccc5c(c4ccc23)OCO5)c1O
InChIInChI=1S/C20H15NO4/c1-21-9-15-11(5-7-16(23-2)19(15)22)12-3-4-14-13(18(12)21)6-8-17-20(14)25-10-24-17/h3-9H,10H2,1-2H3/p+1
InChIKeyVTJXCKCDLMWNRM-UHFFFAOYSA-O
XLogP3.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
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
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
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-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
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501
(5-methoxy-15,17-dioxa-9-azoniahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1,3,5,7,9(22),12,14(18),19(23),20-nonaen-6-yl) acetate;hydrochloride
CID 71532403
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;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67908280
3,17-dimethoxy-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 bromide
CID 21417451
7,8-dimethoxy-5-methylbenzo[c]phenanthridin-5-ium-2,3-diol chloride
CID 25164618
2-(5-methoxy-1,3-benzodioxol-4-yl)-2-oxoacetic acid
CID 117321217

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol?
The IUPAC name of 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol (CID 66720564) is 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol.
What is the SMILES notation for 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol?
The canonical SMILES for 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol is COc1ccc2c(c[n+](C)c3c4ccc5c(c4ccc23)OCO5)c1O.
What is the InChIKey of 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol?
The InChIKey is VTJXCKCDLMWNRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15NO4/c1-21-9-15-11(5-7-16(23-2)19(15)22)12-3-4-14-13(18(12)21)6-8-17-20(14)25-10-24-17/h3-9H,10H2,1-2H3/p+1.
What are the key properties of 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol?
9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol has a molecular weight of 334.35 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol is sourced from PubChem (CID 66720564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).