imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium

C28H36N11+ — CID 144936801

About imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium

imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium (PubChem CID 144936801) has the molecular formula C28H36N11+ and a molecular weight of 526.67 g/mol. Its IUPAC name is imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium.

Molecular Properties

• Compound Name: imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium
• PubChem CID: 144936801
• Molecular Formula: C28H36N11+
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.31
• IUPAC Name: imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium
• SMILES: N=[N+]=NC1CC2CCNCCN3CCN(CC3)Cc3cccc(c3)Nc3cc(ccn3)-c3cnc(nc3)N2C1
• InChI: InChI=1S/C28H36N11/c29-36-35-25-16-26-5-6-30-8-9-37-10-12-38(13-11-37)19-21-2-1-3-24(14-21)34-27-15-22(4-7-31-27)23-17-32-28(33-18-23)39(26)20-25/h1-4,7,14-15,17-18,25-26,29-30H,5-6,8-13,16,19-20H2,(H,31,34)/q+1
• InChIKey: QYWZGSSHVNKNLZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 122.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium?

The IUPAC name of imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium (CID 144936801) is imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium.

What is the SMILES notation for imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium?

The canonical SMILES for imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium is N=[N+]=NC1CC2CCNCCN3CCN(CC3)Cc3cccc(c3)Nc3cc(ccn3)-c3cnc(nc3)N2C1.

What is the InChIKey of imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium?

The InChIKey is QYWZGSSHVNKNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N11/c29-36-35-25-16-26-5-6-30-8-9-37-10-12-38(13-11-37)19-21-2-1-3-24(14-21)34-27-15-22(4-7-31-27)23-17-32-28(33-18-23)39(26)20-25/h1-4,7,14-15,17-18,25-26,29-30H,5-6,8-13,16,19-20H2,(H,31,34)/q+1.

What are the key properties of imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium?

imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium has a molecular weight of 526.67 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium is sourced from PubChem (CID 144936801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).