18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

C31H31N2O+ — CID 156661778

About 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (PubChem CID 156661778) has the molecular formula C31H31N2O+ and a molecular weight of 457.66 g/mol. Its IUPAC name is 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
• PubChem CID: 156661778
• Molecular Formula: C31H31N2O+
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.31
• IUPAC Name: 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2ncccc2-4)cc1C([2H])(C)C
• InChI: InChI=1S/C31H31N2O/c1-17(2)22-14-26(33(7)16-19(22)4)28-18(3)10-11-20-24-13-25-23(15-27(24)34-29(20)28)21-9-8-12-32-30(21)31(25,5)6/h8-17H,1-7H3/q+1/i4D3,5D3,6D3,17D
• InChIKey: WWKMZVQRAWCORB-TXBBZSGZSA-N
• XLogP: 7.52
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
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 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

The IUPAC name of 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (CID 156661778) is 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.

What is the SMILES notation for 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

The canonical SMILES for 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c2ncccc2-4)cc1C([2H])(C)C.

What is the InChIKey of 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

The InChIKey is WWKMZVQRAWCORB-TXBBZSGZSA-N. The full InChI is InChI=1S/C31H31N2O/c1-17(2)22-14-26(33(7)16-19(22)4)28-18(3)10-11-20-24-13-25-23(15-27(24)34-29(20)28)21-9-8-12-32-30(21)31(25,5)6/h8-17H,1-7H3/q+1/i4D3,5D3,6D3,17D.

What are the key properties of 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene has a molecular weight of 457.66 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is sourced from PubChem (CID 156661778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).