(1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride

C38H42Cl2N2O6 — CID 158830074

About (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride

(1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride (PubChem CID 158830074) has the molecular formula C38H42Cl2N2O6 and a molecular weight of 693.67 g/mol. Its IUPAC name is (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride.

Molecular Properties

• Compound Name: (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride
• PubChem CID: 158830074
• Molecular Formula: C38H42Cl2N2O6
• Molecular Weight: 693.67 g/mol
• Exact Mass: 692.24
• IUPAC Name: (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N+](C)(C)[C@H]25)OCO4)CC[N+]1(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C38H42N2O6.2ClH/c1-39(2)15-14-25-19-34-37(44-22-43-34)38-35(25)29(39)17-23-7-10-27(11-8-23)45-32-20-26(9-12-30(32)41-5)36-28-21-33(46-38)31(42-6)18-24(28)13-16-40(36,3)4;;/h7-12,18-21,29,36H,13-17,22H2,1-6H3;2*1H/q+2;;/p-2/t29-,36+;;/m0../s1
• InChIKey: GHPAZPKZLBCNEZ-XPQWLDKOSA-L
• XLogP: 0.98
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.67
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
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 (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride?

The IUPAC name of (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride (CID 158830074) is (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride.

What is the SMILES notation for (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride?

The canonical SMILES for (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N+](C)(C)[C@H]25)OCO4)CC[N+]1(C)C.[Cl-].[Cl-].

What is the InChIKey of (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride?

The InChIKey is GHPAZPKZLBCNEZ-XPQWLDKOSA-L. The full InChI is InChI=1S/C38H42N2O6.2ClH/c1-39(2)15-14-25-19-34-37(44-22-43-34)38-35(25)29(39)17-23-7-10-27(11-8-23)45-32-20-26(9-12-30(32)41-5)36-28-21-33(46-38)31(42-6)18-24(28)13-16-40(36,3)4;;/h7-12,18-21,29,36H,13-17,22H2,1-6H3;2*1H/q+2;;/p-2/t29-,36+;;/m0../s1.

What are the key properties of (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride?

(1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride has a molecular weight of 693.67 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13S)-5,27-dimethoxy-14,14,32,32-tetramethyl-7,20,22,25-tetraoxa-14,32-diazoniaoctacyclo[24.6.2.28,11.12,6.113,17.019,23.029,33.024,35]octatriaconta-2(38),3,5,8,10,17,19(23),24(35),26,28,33,36-dodecaene dichloride is sourced from PubChem (CID 158830074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).