9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol

C38H44N2O6+2 — CID 517311

About 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol

9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol (PubChem CID 517311) has the molecular formula C38H44N2O6+2 and a molecular weight of 624.78 g/mol. Its IUPAC name is 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol.

Molecular Properties

• Compound Name: 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol
• PubChem CID: 517311
• Molecular Formula: C38H44N2O6+2
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.32
• IUPAC Name: 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol
• SMILES: COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(O)c(OC)c4Oc4ccc(cc4)CC3[N+](C)(C)CC2)CC[N+]1(C)C
• InChI: InChI=1S/C38H42N2O6/c1-39(2)15-13-25-21-34(43-5)35-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(20-32(42)37(38)44-6)14-16-40(3,4)30(36)18-24-9-12-31(41)33(19-24)46-35/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2
• InChIKey: RTIQKWHRAFFWIG-UHFFFAOYSA-P
• XLogP: 6.85
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol?

The IUPAC name of 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol (CID 517311) is 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol.

What is the SMILES notation for 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol?

The canonical SMILES for 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol is COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(O)c(OC)c4Oc4ccc(cc4)CC3[N+](C)(C)CC2)CC[N+]1(C)C.

What is the InChIKey of 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol?

The InChIKey is RTIQKWHRAFFWIG-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H42N2O6/c1-39(2)15-13-25-21-34(43-5)35-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(20-32(42)37(38)44-6)14-16-40(3,4)30(36)18-24-9-12-31(41)33(19-24)46-35/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2.

What are the key properties of 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol?

9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol has a molecular weight of 624.78 g/mol, XLogP of 6.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-10,21-diol is sourced from PubChem (CID 517311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).