4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid

C42H49N2O8+ — CID 78427864

About 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid

4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid (PubChem CID 78427864) has the molecular formula C42H49N2O8+ and a molecular weight of 709.86 g/mol. Its IUPAC name is 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid.

Molecular Properties

• Compound Name: 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid
• PubChem CID: 78427864
• Molecular Formula: C42H49N2O8+
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.35
• IUPAC Name: 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CCCC(=O)O)CC3
• InChI: InChI=1S/C42H48N2O8/c1-43-17-15-28-23-35(48-4)37-25-31(28)32(43)20-26-9-12-30(13-10-26)51-36-22-27(11-14-34(36)47-3)21-33-40-29(16-19-44(33,2)18-7-8-39(45)46)24-38(49-5)41(50-6)42(40)52-37/h9-14,22-25,32-33H,7-8,15-21H2,1-6H3/p+1
• InChIKey: DSKZXDDTSFLQAR-UHFFFAOYSA-O
• XLogP: 7.54
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
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 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid?

The IUPAC name of 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid (CID 78427864) is 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid.

What is the SMILES notation for 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid?

The canonical SMILES for 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CCCC(=O)O)CC3.

What is the InChIKey of 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid?

The InChIKey is DSKZXDDTSFLQAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H48N2O8/c1-43-17-15-28-23-35(48-4)37-25-31(28)32(43)20-26-9-12-30(13-10-26)51-36-22-27(11-14-34(36)47-3)21-33-40-29(16-19-44(33,2)18-7-8-39(45)46)24-38(49-5)41(50-6)42(40)52-37/h9-14,22-25,32-33H,7-8,15-21H2,1-6H3/p+1.

What are the key properties of 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid?

4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid has a molecular weight of 709.86 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)butanoic acid is sourced from PubChem (CID 78427864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).