CID 163906728

C45H50IN8O8- — CID 163906728

About CID 163906728

CID 163906728 (PubChem CID 163906728) has the molecular formula C45H50IN8O8- and a molecular weight of 957.85 g/mol.

Molecular Properties

• Compound Name: CID 163906728
• PubChem CID: 163906728
• Molecular Formula: C45H50IN8O8-
• Molecular Weight: 957.85 g/mol
• Exact Mass: 957.28
• IUPAC Name: —
• SMILES: COC(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)[C@H]7CCCOC7)nc65)cc3-4)[nH]2)[I-]C1C
• InChI: InChI=1S/C45H50IN8O8/c1-22-7-12-34(53(22)43(56)38(52-45(58)60-4)26-6-5-15-61-20-26)41-48-31-11-9-24-17-30-28-10-8-25(16-27(28)21-62-35(30)18-29(24)39(31)50-41)32-19-47-40(49-32)33-13-14-36-46-23(2)37(42(55)54(33)36)51-44(57)59-3/h8-11,16-19,22-23,26,33-34,36-38H,5-7,12-15,20-21H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/q-1/t22-,23?,26-,33-,34-,36+,37-,38-/m0/s1
• InChIKey: PTNCDTIXUCZUIX-ALIZJRHYSA-N
• XLogP: 3.07
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	957.85
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163906728?

The IUPAC name of CID 163906728 (CID 163906728) is not available.

What is the SMILES notation for CID 163906728?

The canonical SMILES for CID 163906728 is COC(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)[C@H]7CCCOC7)nc65)cc3-4)[nH]2)[I-]C1C.

What is the InChIKey of CID 163906728?

The InChIKey is PTNCDTIXUCZUIX-ALIZJRHYSA-N. The full InChI is InChI=1S/C45H50IN8O8/c1-22-7-12-34(53(22)43(56)38(52-45(58)60-4)26-6-5-15-61-20-26)41-48-31-11-9-24-17-30-28-10-8-25(16-27(28)21-62-35(30)18-29(24)39(31)50-41)32-19-47-40(49-32)33-13-14-36-46-23(2)37(42(55)54(33)36)51-44(57)59-3/h8-11,16-19,22-23,26,33-34,36-38H,5-7,12-15,20-21H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/q-1/t22-,23?,26-,33-,34-,36+,37-,38-/m0/s1.

What are the key properties of CID 163906728?

CID 163906728 has a molecular weight of 957.85 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163906728 is sourced from PubChem (CID 163906728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).