CID 160653869

C45H75IN5O9S- — CID 160653869

About CID 160653869

CID 160653869 (PubChem CID 160653869) has the molecular formula C45H75IN5O9S- and a molecular weight of 989.09 g/mol.

Molecular Properties

• Compound Name: CID 160653869
• PubChem CID: 160653869
• Molecular Formula: C45H75IN5O9S-
• Molecular Weight: 989.09 g/mol
• Exact Mass: 988.43
• IUPAC Name: —
• SMILES: CCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC3[I-]C(C)(C)C3[C@H]2C(=O)NC(CC2CCC2)C(=O)C(=O)NCCC(=O)OC(C)(C)C)C2(C)CCCCC2)CCCCC1
• InChI: InChI=1S/C45H75IN5O9S/c1-10-42(5,6)61(58,59)28-45(23-15-12-16-24-45)50-40(57)49-36(44(9)21-13-11-14-22-44)39(56)51-27-30-33(43(7,8)46-30)34(51)37(54)48-31(26-29-18-17-19-29)35(53)38(55)47-25-20-32(52)60-41(2,3)4/h29-31,33-34,36H,10-28H2,1-9H3,(H,47,55)(H,48,54)(H2,49,50,57)/q-1/t30?,31?,33?,34-,36+/m0/s1
• InChIKey: FGIQOMDQJWPEJG-FIJNQYNKSA-N
• XLogP: 2.10
• TPSA: 197.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	989.09
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160653869?

The IUPAC name of CID 160653869 (CID 160653869) is not available.

What is the SMILES notation for CID 160653869?

The canonical SMILES for CID 160653869 is CCC(C)(C)S(=O)(=O)CC1(NC(=O)N[C@H](C(=O)N2CC3[I-]C(C)(C)C3[C@H]2C(=O)NC(CC2CCC2)C(=O)C(=O)NCCC(=O)OC(C)(C)C)C2(C)CCCCC2)CCCCC1.

What is the InChIKey of CID 160653869?

The InChIKey is FGIQOMDQJWPEJG-FIJNQYNKSA-N. The full InChI is InChI=1S/C45H75IN5O9S/c1-10-42(5,6)61(58,59)28-45(23-15-12-16-24-45)50-40(57)49-36(44(9)21-13-11-14-22-44)39(56)51-27-30-33(43(7,8)46-30)34(51)37(54)48-31(26-29-18-17-19-29)35(53)38(55)47-25-20-32(52)60-41(2,3)4/h29-31,33-34,36H,10-28H2,1-9H3,(H,47,55)(H,48,54)(H2,49,50,57)/q-1/t30?,31?,33?,34-,36+/m0/s1.

What are the key properties of CID 160653869?

CID 160653869 has a molecular weight of 989.09 g/mol, XLogP of 2.10, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160653869 is sourced from PubChem (CID 160653869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).