CID 45277919

C30H41FeNO6SSi+2 — CID 45277919

IUPAC—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CCC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H36NO6SSi.C5H5.Fe/c1-8-16-31-24(30)22(29)26-21(28)20(17(2)32-34(6,7)25(3,4)5)23(26)33-19(27)15-11-14-18-12-9-10-13-18;1-2-4-5-3-1;/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3;1-5H;/q;;+2/t17-,20+,23-;;/m1../s1
InChIKeyQIANXLIRNPTXCU-RAIHOUBBSA-N
MW627.66 g/mol
LogP5.29
Rot. Bonds10

About CID 45277919

CID 45277919 (PubChem CID 45277919) has the molecular formula C30H41FeNO6SSi+2 and a molecular weight of 627.66 g/mol.

Molecular Properties

Compound NameCID 45277919
PubChem CID45277919
Molecular FormulaC30H41FeNO6SSi+2
Molecular Weight627.66 g/mol
Exact Mass627.18
IUPAC Name—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CCC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H36NO6SSi.C5H5.Fe/c1-8-16-31-24(30)22(29)26-21(28)20(17(2)32-34(6,7)25(3,4)5)23(26)33-19(27)15-11-14-18-12-9-10-13-18;1-2-4-5-3-1;/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3;1-5H;/q;;+2/t17-,20+,23-;;/m1../s1
InChIKeyQIANXLIRNPTXCU-RAIHOUBBSA-N
XLogP5.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 45277919?
The IUPAC name of CID 45277919 (CID 45277919) is not available.
What is the SMILES notation for CID 45277919?
The canonical SMILES for CID 45277919 is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CCC[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45277919?
The InChIKey is QIANXLIRNPTXCU-RAIHOUBBSA-N. The full InChI is InChI=1S/C25H36NO6SSi.C5H5.Fe/c1-8-16-31-24(30)22(29)26-21(28)20(17(2)32-34(6,7)25(3,4)5)23(26)33-19(27)15-11-14-18-12-9-10-13-18;1-2-4-5-3-1;/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3;1-5H;/q;;+2/t17-,20+,23-;;/m1../s1.
What are the key properties of CID 45277919?
CID 45277919 has a molecular weight of 627.66 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277919 is sourced from PubChem (CID 45277919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).