5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol

C34H29IN4O+2 — CID 10629533

About 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol

5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol (PubChem CID 10629533) has the molecular formula C34H29IN4O+2 and a molecular weight of 636.54 g/mol. Its IUPAC name is 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol.

Molecular Properties

• Compound Name: 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol
• PubChem CID: 10629533
• Molecular Formula: C34H29IN4O+2
• Molecular Weight: 636.54 g/mol
• Exact Mass: 636.14
• IUPAC Name: 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol
• SMILES: Oc1c2cc(I)cc1C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
• InChI: InChI=1S/C34H27IN4O/c35-27-17-25-21-38-15-13-30(28-5-1-3-7-32(28)38)36-19-23-9-11-24(12-10-23)20-37-31-14-16-39(22-26(18-27)34(25)40)33-8-4-2-6-29(31)33/h1-18,40H,19-22H2/p+2/b36-30-,37-31+
• InChIKey: PGYXZIOIFHFWNL-RPXHASCYSA-P
• XLogP: 6.51
• TPSA: 52.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol?

The IUPAC name of 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol (CID 10629533) is 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol.

What is the SMILES notation for 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol?

The canonical SMILES for 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol is Oc1c2cc(I)cc1C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2.

What is the InChIKey of 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol?

The InChIKey is PGYXZIOIFHFWNL-RPXHASCYSA-P. The full InChI is InChI=1S/C34H27IN4O/c35-27-17-25-21-38-15-13-30(28-5-1-3-7-32(28)38)36-19-23-9-11-24(12-10-23)20-37-31-14-16-39(22-26(18-27)34(25)40)33-8-4-2-6-29(31)33/h1-18,40H,19-22H2/p+2/b36-30-,37-31+.

What are the key properties of 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol?

5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol has a molecular weight of 636.54 g/mol, XLogP of 6.51, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-17,24-diaza-1,9-diazoniaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3,5,7(38),9(37),10,12,14,16(36),19,21,25(33),26,28,30,34-hexadecaen-38-ol is sourced from PubChem (CID 10629533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).