22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene

C37H38N2O7 — CID 78173149

About 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene

22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene (PubChem CID 78173149) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene.

Molecular Properties

• Compound Name: 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
• PubChem CID: 78173149
• Molecular Formula: C37H38N2O7
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.27
• IUPAC Name: 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CC[N+]1(C)[O-]
• InChI: InChI=1S/C37H38N2O7/c1-38-13-11-24-18-31(42-4)33-20-27(24)28(38)15-23-7-10-30(41-3)32(17-23)45-26-8-5-22(6-9-26)16-29-35-25(12-14-39(29,2)40)19-34-36(37(35)46-33)44-21-43-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3
• InChIKey: RNMAGZPLDYDSJT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?

The IUPAC name of 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene (CID 78173149) is 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene.

What is the SMILES notation for 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?

The canonical SMILES for 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene is COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CC[N+]1(C)[O-].

What is the InChIKey of 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?

The InChIKey is RNMAGZPLDYDSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-38-13-11-24-18-31(42-4)33-20-27(24)28(38)15-23-7-10-30(41-3)32(17-23)45-26-8-5-22(6-9-26)16-29-35-25(12-14-39(29,2)40)19-34-36(37(35)46-33)44-21-43-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3.

What are the key properties of 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene?

22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene has a molecular weight of 622.72 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22,33-dimethoxy-13,28-dimethyl-13-oxido-2,5,7,20-tetraoxa-28-aza-13-azoniaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene is sourced from PubChem (CID 78173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).