5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]

C35H31N3O+2 — CID 158092061

About 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 158092061) has the molecular formula C35H31N3O+2 and a molecular weight of 519.71 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

• Compound Name: 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
• PubChem CID: 158092061
• Molecular Formula: C35H31N3O+2
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.31
• IUPAC Name: 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]
• SMILES: [2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])-c1c(ccc3c1oc1nc(C)ccc13)C21c2ccccc2-c2c(C)c(C)cc[n+]21
• InChI: InChI=1S/C35H31N3O/c1-19(2)27-17-30-31-29(14-13-24-25-12-11-22(5)36-34(25)39-33(24)31)35(38(30)18-21(27)4)28-10-8-7-9-26(28)32-23(6)20(3)15-16-37(32)35/h7-19H,1-6H3/q+2/i1D3,2D3,4D3,19D
• InChIKey: XTOYBBJZNHNCQQ-CMTGQBPISA-N
• XLogP: 7.17
• TPSA: 33.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	7.17
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 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?

The IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium] (CID 158092061) is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium].

What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?

The canonical SMILES for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium] is [2H]C([2H])([2H])c1c[n+]2c(cc1C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])-c1c(ccc3c1oc1nc(C)ccc13)C21c2ccccc2-c2c(C)c(C)cc[n+]21.

What is the InChIKey of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?

The InChIKey is XTOYBBJZNHNCQQ-CMTGQBPISA-N. The full InChI is InChI=1S/C35H31N3O/c1-19(2)27-17-30-31-29(14-13-24-25-12-11-22(5)36-34(25)39-33(24)31)35(38(30)18-21(27)4)28-10-8-7-9-26(28)32-23(6)20(3)15-16-37(32)35/h7-19H,1-6H3/q+2/i1D3,2D3,4D3,19D.

What are the key properties of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium]?

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 519.71 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1',2',17-trimethyl-6-(trideuteriomethyl)spiro[20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-9,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 158092061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).