CID 161427527

C₅₅H₇₃F₄I₃NaO₁₉S₅+ — CID 161427527

About CID 161427527

CID 161427527 (PubChem CID 161427527) has the molecular formula C₅₅H₇₃F₄I₃NaO₁₉S₅+ and a molecular weight of 1678.20 g/mol.

Molecular Properties

• Compound Name: CID 161427527
• PubChem CID: 161427527
• Molecular Formula: C₅₅H₇₃F₄I₃NaO₁₉S₅+
• Molecular Weight: 1678.20 g/mol
• Exact Mass: 1677.03
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.Cc1ccc(S(=O)(=O)[OH2+])cc1.I[I-]I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Na+]
• InChI: InChI=1S/2C15H23S.2C9H9FO5.C7H8O3S.2FHO3S.I3.Na/c2*1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4;1-3-2;/h2*7-10H,4-6,11-12H2,1-3H3;2*3-4,6-8H,1-2H2;2-5H,1H3,(H,8,9,10);2*(H,2,3,4);;/q2*+1;;;;;;-1;+1/p-1
• InChIKey: SFKPSIOAJMWISJ-UHFFFAOYSA-M
• XLogP: 2.47
• TPSA: 295.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1678.20
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161427527?

The IUPAC name of CID 161427527 (CID 161427527) is not available.

What is the SMILES notation for CID 161427527?

The canonical SMILES for CID 161427527 is CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.Cc1ccc(S(=O)(=O)[OH2+])cc1.I[I-]I.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=C(CF)OC1C2CC3C(=O)OC1C3O2.O=S(=O)([O-])F.O=S(=O)([O-])F.[Na+].

What is the InChIKey of CID 161427527?

The InChIKey is SFKPSIOAJMWISJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H23S.2C9H9FO5.C7H8O3S.2FHO3S.I3.Na/c2*1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;2*10-2-5(11)14-7-4-1-3-6(13-4)8(7)15-9(3)12;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4;1-3-2;/h2*7-10H,4-6,11-12H2,1-3H3;2*3-4,6-8H,1-2H2;2-5H,1H3,(H,8,9,10);2*(H,2,3,4);;/q2*+1;;;;;;-1;+1/p-1.

What are the key properties of CID 161427527?

CID 161427527 has a molecular weight of 1678.20 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161427527 is sourced from PubChem (CID 161427527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161427527 — identifiers, structure, computed properties (public domain)

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