2-(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)acetic acid

C40H45N2O8+ — CID 78427859

About 2-(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)acetic acid

2-(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)acetic acid (PubChem CID 78427859) has the molecular formula C40H45N2O8+ and a molecular weight of 681.81 g/mol. Its IUPAC name is 2-(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)acetic acid.

Molecular Properties

• Compound Name: 2-(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)acetic acid
• PubChem CID: 78427859
• Molecular Formula: C40H45N2O8+
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.32
• IUPAC Name: 2-(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)acetic acid
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CC(=O)O)CC3
• InChI: InChI=1S/C40H44N2O8/c1-41-15-13-26-20-33(46-4)35-22-29(26)30(41)17-24-7-10-28(11-8-24)49-34-19-25(9-12-32(34)45-3)18-31-38-27(14-16-42(31,2)23-37(43)44)21-36(47-5)39(48-6)40(38)50-35/h7-12,19-22,30-31H,13-18,23H2,1-6H3/p+1
• InChIKey: LLJMRIRVBLJCKV-UHFFFAOYSA-O
• XLogP: 6.76
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	6.76
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 2-(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)acetic acid?

The IUPAC name of 2-(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)acetic acid (CID 78427859) is 2-(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)acetic acid.

What is the SMILES notation for 2-(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)acetic acid?

The canonical SMILES for 2-(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)acetic acid is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(CC(=O)O)CC3.

What is the InChIKey of 2-(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)acetic acid?

The InChIKey is LLJMRIRVBLJCKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N2O8/c1-41-15-13-26-20-33(46-4)35-22-29(26)30(41)17-24-7-10-28(11-8-24)49-34-19-25(9-12-32(34)45-3)18-31-38-27(14-16-42(31,2)23-37(43)44)21-36(47-5)39(48-6)40(38)50-35/h7-12,19-22,30-31H,13-18,23H2,1-6H3/p+1.

What are the key properties of 2-(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)acetic acid?

2-(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)acetic acid has a molecular weight of 681.81 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)acetic acid is sourced from PubChem (CID 78427859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).