14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

C31H31N2O+ — CID 156661855

About 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (PubChem CID 156661855) has the molecular formula C31H31N2O+ and a molecular weight of 461.69 g/mol. Its IUPAC name is 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
• PubChem CID: 156661855
• Molecular Formula: C31H31N2O+
• Molecular Weight: 461.69 g/mol
• Exact Mass: 461.33
• IUPAC Name: 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
• SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C1(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2-c2cc3c(nc21)oc1c(-c2cccc[n+]2C)c(C)ccc13
• InChI: InChI=1S/C31H31N2O/c1-18(2)31(19(3)4)25-12-8-7-11-21(25)23-17-24-22-15-14-20(5)27(26-13-9-10-16-33(26)6)28(22)34-30(24)32-29(23)31/h7-19H,1-6H3/q+1/i1D3,2D3,3D3,4D3,18D,19D
• InChIKey: XQVKXFVCUVLIFE-JMNIFWNYSA-N
• XLogP: 7.36
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	7.36
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 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The IUPAC name of 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (CID 156661855) is 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The canonical SMILES for 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C1(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2ccccc2-c2cc3c(nc21)oc1c(-c2cccc[n+]2C)c(C)ccc13.

What is the InChIKey of 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The InChIKey is XQVKXFVCUVLIFE-JMNIFWNYSA-N. The full InChI is InChI=1S/C31H31N2O/c1-18(2)31(19(3)4)25-12-8-7-11-21(25)23-17-24-22-15-14-20(5)27(26-13-9-10-16-33(26)6)28(22)34-30(24)32-29(23)31/h7-19H,1-6H3/q+1/i1D3,2D3,3D3,4D3,18D,19D.

What are the key properties of 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene has a molecular weight of 461.69 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 156661855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).