16-(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)hexadecanoate;dihydroiodide

C54H74I2N2O8 — CID 78425945

About 16-(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)hexadecanoate;dihydroiodide

16-(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)hexadecanoate;dihydroiodide (PubChem CID 78425945) has the molecular formula C54H74I2N2O8 and a molecular weight of 1133.00 g/mol. Its IUPAC name is 16-(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)hexadecanoate;dihydroiodide.

Molecular Properties

• Compound Name: 16-(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)hexadecanoate;dihydroiodide
• PubChem CID: 78425945
• Molecular Formula: C54H74I2N2O8
• Molecular Weight: 1133.00 g/mol
• Exact Mass: 1132.35
• IUPAC Name: 16-(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)hexadecanoate;dihydroiodide
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CCCCCCCCCCCCCCCC(=O)[O-])CC3.I.I
• InChI: InChI=1S/C54H72N2O8.2HI/c1-55-29-27-40-35-47(60-4)49-37-43(40)44(55)32-38-21-24-42(25-22-38)63-48-34-39(23-26-46(48)59-3)33-45-52-41(36-50(61-5)53(62-6)54(52)64-49)28-31-56(45,2)30-19-17-15-13-11-9-7-8-10-12-14-16-18-20-51(57)58;;/h21-26,34-37,44-45H,7-20,27-33H2,1-6H3;2*1H
• InChIKey: AQFGVFALFXTVKW-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.00
LogP ≤ 5	12.12
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(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)hexadecanoate;dihydroiodide?

The IUPAC name of 16-(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)hexadecanoate;dihydroiodide (CID 78425945) is 16-(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)hexadecanoate;dihydroiodide.

What is the SMILES notation for 16-(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)hexadecanoate;dihydroiodide?

The canonical SMILES for 16-(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)hexadecanoate;dihydroiodide is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CCCCCCCCCCCCCCCC(=O)[O-])CC3.I.I.

What is the InChIKey of 16-(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)hexadecanoate;dihydroiodide?

The InChIKey is AQFGVFALFXTVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N2O8.2HI/c1-55-29-27-40-35-47(60-4)49-37-43(40)44(55)32-38-21-24-42(25-22-38)63-48-34-39(23-26-46(48)59-3)33-45-52-41(36-50(61-5)53(62-6)54(52)64-49)28-31-56(45,2)30-19-17-15-13-11-9-7-8-10-12-14-16-18-20-51(57)58;;/h21-26,34-37,44-45H,7-20,27-33H2,1-6H3;2*1H.

What are the key properties of 16-(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)hexadecanoate;dihydroiodide?

16-(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)hexadecanoate;dihydroiodide has a molecular weight of 1133.00 g/mol, XLogP of 12.12, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(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)hexadecanoate;dihydroiodide is sourced from PubChem (CID 78425945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).