3-(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)propanoate;dihydroiodide

C41H48I2N2O8 — CID 78427862

About 3-(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)propanoate;dihydroiodide

3-(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)propanoate;dihydroiodide (PubChem CID 78427862) has the molecular formula C41H48I2N2O8 and a molecular weight of 950.65 g/mol. Its IUPAC name is 3-(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)propanoate;dihydroiodide.

Molecular Properties

• Compound Name: 3-(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)propanoate;dihydroiodide
• PubChem CID: 78427862
• Molecular Formula: C41H48I2N2O8
• Molecular Weight: 950.65 g/mol
• Exact Mass: 950.15
• IUPAC Name: 3-(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)propanoate;dihydroiodide
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CCC(=O)[O-])CC3.I.I
• InChI: InChI=1S/C41H46N2O8.2HI/c1-42-16-13-27-22-34(47-4)36-24-30(27)31(42)19-25-7-10-29(11-8-25)50-35-21-26(9-12-33(35)46-3)20-32-39-28(14-17-43(32,2)18-15-38(44)45)23-37(48-5)40(49-6)41(39)51-36;;/h7-12,21-24,31-32H,13-20H2,1-6H3;2*1H
• InChIKey: KHDZXMLSBVSICU-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.65
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(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)propanoate;dihydroiodide?

The IUPAC name of 3-(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)propanoate;dihydroiodide (CID 78427862) is 3-(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)propanoate;dihydroiodide.

What is the SMILES notation for 3-(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)propanoate;dihydroiodide?

The canonical SMILES for 3-(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)propanoate;dihydroiodide is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CCC(=O)[O-])CC3.I.I.

What is the InChIKey of 3-(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)propanoate;dihydroiodide?

The InChIKey is KHDZXMLSBVSICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O8.2HI/c1-42-16-13-27-22-34(47-4)36-24-30(27)31(42)19-25-7-10-29(11-8-25)50-35-21-26(9-12-33(35)46-3)20-32-39-28(14-17-43(32,2)18-15-38(44)45)23-37(48-5)40(49-6)41(39)51-36;;/h7-12,21-24,31-32H,13-20H2,1-6H3;2*1H.

What are the key properties of 3-(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)propanoate;dihydroiodide?

3-(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)propanoate;dihydroiodide has a molecular weight of 950.65 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(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)propanoate;dihydroiodide is sourced from PubChem (CID 78427862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).