methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate

C23H31N2O2+ — CID 39378419

About methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate

methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate (PubChem CID 39378419) has the molecular formula C23H31N2O2+ and a molecular weight of 367.51 g/mol. Its IUPAC name is methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
• PubChem CID: 39378419
• Molecular Formula: C23H31N2O2+
• Molecular Weight: 367.51 g/mol
• Exact Mass: 367.24
• IUPAC Name: methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
• SMILES: CC[N+]12CCC[C@@]34C[C@@H](C(=O)OC)[C@]5(Nc6ccccc6[C@]5(CC1)[C@H]32)[C@@H]4C
• InChI: InChI=1S/C23H31N2O2/c1-4-25-12-7-10-21-14-17(19(26)27-3)23(15(21)2)22(11-13-25,20(21)25)16-8-5-6-9-18(16)24-23/h5-6,8-9,15,17,20,24H,4,7,10-14H2,1-3H3/q+1/t15-,17+,20+,21+,22-,23-,25?/m1/s1
• InChIKey: LZUBEVCHNPBHRZ-YEZQOWIDSA-N
• XLogP: 3.32
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate (CID 39378419) is methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate is CC[N+]12CCC[C@@]34C[C@@H](C(=O)OC)[C@]5(Nc6ccccc6[C@]5(CC1)[C@H]32)[C@@H]4C.

What is the InChIKey of methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?

The InChIKey is LZUBEVCHNPBHRZ-YEZQOWIDSA-N. The full InChI is InChI=1S/C23H31N2O2/c1-4-25-12-7-10-21-14-17(19(26)27-3)23(15(21)2)22(11-13-25,20(21)25)16-8-5-6-9-18(16)24-23/h5-6,8-9,15,17,20,24H,4,7,10-14H2,1-3H3/q+1/t15-,17+,20+,21+,22-,23-,25?/m1/s1.

What are the key properties of methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate?

methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 39378419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).