2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate

C43H50N2O8 — CID 78427054

About 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate

2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate (PubChem CID 78427054) has the molecular formula C43H50N2O8 and a molecular weight of 722.88 g/mol. Its IUPAC name is 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate.

Molecular Properties

• Compound Name: 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate
• PubChem CID: 78427054
• Molecular Formula: C43H50N2O8
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.36
• IUPAC Name: 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate
• SMILES: CCCCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+](C)(CC(=O)[O-])C4Cc1ccc(cc1)Oc1cc(ccc1OC)CC3N(C)CC2
• InChI: InChI=1S/C43H50N2O8/c1-7-8-19-51-42-39(50-6)24-30-15-17-44(2)33-20-28-11-14-35(48-4)37(22-28)52-31-12-9-27(10-13-31)21-34-32-25-38(53-43(42)41(30)33)36(49-5)23-29(32)16-18-45(34,3)26-40(46)47/h9-14,22-25,33-34H,7-8,15-21,26H2,1-6H3
• InChIKey: WBDRVPAETOSXFH-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate?

The IUPAC name of 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate (CID 78427054) is 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate.

What is the SMILES notation for 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate?

The canonical SMILES for 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate is CCCCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+](C)(CC(=O)[O-])C4Cc1ccc(cc1)Oc1cc(ccc1OC)CC3N(C)CC2.

What is the InChIKey of 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate?

The InChIKey is WBDRVPAETOSXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O8/c1-7-8-19-51-42-39(50-6)24-30-15-17-44(2)33-20-28-11-14-35(48-4)37(22-28)52-31-12-9-27(10-13-31)21-34-32-25-38(53-43(42)41(30)33)36(49-5)23-29(32)16-18-45(34,3)26-40(46)47/h9-14,22-25,33-34H,7-8,15-21,26H2,1-6H3.

What are the key properties of 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate?

2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate has a molecular weight of 722.88 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-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-30-yl)acetate is sourced from PubChem (CID 78427054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).