5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C27H27N2+ — CID 140871232

About 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 140871232) has the molecular formula C27H27N2+ and a molecular weight of 380.53 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

• Compound Name: 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
• PubChem CID: 140871232
• Molecular Formula: C27H27N2+
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.22
• IUPAC Name: 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
• SMILES: [2H]C(C)(C)c1ccc2cc3c4cc(-c5ccccc5C)[n+](C)cc4n(C)c3cc2c1
• InChI: InChI=1S/C27H27N2/c1-17(2)19-10-11-20-13-23-24-15-25(22-9-7-6-8-18(22)3)28(4)16-27(24)29(5)26(23)14-21(20)12-19/h6-17H,1-5H3/q+1/i17D
• InChIKey: KMULXERXPIGJSA-OKWSDYJOSA-N
• XLogP: 6.41
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The IUPAC name of 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 140871232) is 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The canonical SMILES for 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is [2H]C(C)(C)c1ccc2cc3c4cc(-c5ccccc5C)[n+](C)cc4n(C)c3cc2c1.

What is the InChIKey of 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The InChIKey is KMULXERXPIGJSA-OKWSDYJOSA-N. The full InChI is InChI=1S/C27H27N2/c1-17(2)19-10-11-20-13-23-24-15-25(22-9-7-6-8-18(22)3)28(4)16-27(24)29(5)26(23)14-21(20)12-19/h6-17H,1-5H3/q+1/i17D.

What are the key properties of 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 380.53 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-deuteriopropan-2-yl)-14,17-dimethyl-13-(2-methylphenyl)-17-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 140871232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).