1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one

C24H24NO5+ — CID 163163655

IUPAC1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one
SMILESCOc1ccc2c(c1OC)C[NH+](C)c1c-2cc(CC(C)=O)c2cc3c(cc12)OCO3
InChIInChI=1S/C24H23NO5/c1-13(26)7-14-8-17-15-5-6-20(27-3)24(28-4)19(15)11-25(2)23(17)18-10-22-21(9-16(14)18)29-12-30-22/h5-6,8-10H,7,11-12H2,1-4H3/p+1
InChIKeyRXCFRFOANJHQRV-UHFFFAOYSA-O
MW406.46 g/mol
LogP3.04
Rot. Bonds4

About 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one

1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one (PubChem CID 163163655) has the molecular formula C24H24NO5+ and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one
PubChem CID163163655
Molecular FormulaC24H24NO5+
Molecular Weight406.46 g/mol
Exact Mass406.16
IUPAC Name1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one
SMILESCOc1ccc2c(c1OC)C[NH+](C)c1c-2cc(CC(C)=O)c2cc3c(cc12)OCO3
InChIInChI=1S/C24H23NO5/c1-13(26)7-14-8-17-15-5-6-20(27-3)24(28-4)19(15)11-25(2)23(17)18-10-22-21(9-16(14)18)29-12-30-22/h5-6,8-10H,7,11-12H2,1-4H3/p+1
InChIKeyRXCFRFOANJHQRV-UHFFFAOYSA-O
XLogP3.04
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azoniatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one chloride
CID 43834458
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
CID 83890478
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one?
The IUPAC name of 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one (CID 163163655) is 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one.
What is the SMILES notation for 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one?
The canonical SMILES for 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one is COc1ccc2c(c1OC)C[NH+](C)c1c-2cc(CC(C)=O)c2cc3c(cc12)OCO3.
What is the InChIKey of 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one?
The InChIKey is RXCFRFOANJHQRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23NO5/c1-13(26)7-14-8-17-15-5-6-20(27-3)24(28-4)19(15)11-25(2)23(17)18-10-22-21(9-16(14)18)29-12-30-22/h5-6,8-10H,7,11-12H2,1-4H3/p+1.
What are the key properties of 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one?
1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one has a molecular weight of 406.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethoxy-12-methyl-12,13-dihydro-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-6-yl)propan-2-one is sourced from PubChem (CID 163163655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).