17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C28H25N2O+ — CID 155648824

About 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 155648824) has the molecular formula C28H25N2O+ and a molecular weight of 414.58 g/mol. Its IUPAC name is 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• PubChem CID: 155648824
• Molecular Formula: C28H25N2O+
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.25
• IUPAC Name: 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2cccnc2-4)[n+](C)c1
• InChI: InChI=1S/C28H25N2O/c1-16-8-13-22(30(5)15-16)23-17(2)9-10-18-19-11-12-20-24(27(19)31-26(18)23)25-21(28(20,3)4)7-6-14-29-25/h6-15H,1-5H3/q+1/i1D3,3D3,4D3
• InChIKey: SBAXLQBTKDWVJC-MXOMHCEVSA-N
• XLogP: 6.40
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	6.40
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 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The IUPAC name of 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 155648824) is 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

What is the SMILES notation for 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The canonical SMILES for 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is [2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c4c(ccc23)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2cccnc2-4)[n+](C)c1.

What is the InChIKey of 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

The InChIKey is SBAXLQBTKDWVJC-MXOMHCEVSA-N. The full InChI is InChI=1S/C28H25N2O/c1-16-8-13-22(30(5)15-16)23-17(2)9-10-18-19-11-12-20-24(27(19)31-26(18)23)25-21(28(20,3)4)7-6-14-29-25/h6-15H,1-5H3/q+1/i1D3,3D3,4D3.

What are the key properties of 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?

17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 414.58 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methyl-18-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9,9-bis(trideuteriomethyl)-20-oxa-4-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 155648824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).