8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C30H27N2O+ — CID 159456618

About 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 159456618) has the molecular formula C30H27N2O+ and a molecular weight of 435.58 g/mol. Its IUPAC name is 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 159456618
• Molecular Formula: C30H27N2O+
• Molecular Weight: 435.58 g/mol
• Exact Mass: 435.24
• IUPAC Name: 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3c(C)c4ccccc4c4c3oc3nc(C)ccc34)[n+](C)ccc2c1
• InChI: InChI=1S/C30H27N2O/c1-17(2)20-11-13-23-21(16-20)14-15-32(5)28(23)26-19(4)22-8-6-7-9-24(22)27-25-12-10-18(3)31-30(25)33-29(26)27/h6-17H,1-5H3/q+1/i1D3,17D
• InChIKey: ZTIKGCNDRUUTBQ-LCJPYDMBSA-N
• XLogP: 7.52
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.58
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 159456618) is 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is [2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3c(C)c4ccccc4c4c3oc3nc(C)ccc34)[n+](C)ccc2c1.

What is the InChIKey of 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is ZTIKGCNDRUUTBQ-LCJPYDMBSA-N. The full InChI is InChI=1S/C30H27N2O/c1-17(2)20-11-13-23-21(16-20)14-15-32(5)28(23)26-19(4)22-8-6-7-9-24(22)27-25-12-10-18(3)31-30(25)33-29(26)27/h6-17H,1-5H3/q+1/i1D3,17D.

What are the key properties of 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 435.58 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 159456618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).