CID 45278228

C28H37FeNO4SSi+2 — CID 45278228

IUPAC—
SMILESC=CCOC(=O)C1=C(C[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H32NO4SSi.C5H5.Fe/c1-8-13-27-22(26)19-17(14-16-11-9-10-12-16)29-21-18(20(25)24(19)21)15(2)28-30(6,7)23(3,4)5;1-2-4-5-3-1;/h8-12,15,18,21H,1,13-14H2,2-7H3;1-5H;/q;;+2/t15-,18+,21-;;/m1../s1
InChIKeyXBMUWPVRDVPLMZ-XNWCQREASA-N
MW567.61 g/mol
LogP5.68
Rot. Bonds8

About CID 45278228

CID 45278228 (PubChem CID 45278228) has the molecular formula C28H37FeNO4SSi+2 and a molecular weight of 567.61 g/mol.

Molecular Properties

Compound NameCID 45278228
PubChem CID45278228
Molecular FormulaC28H37FeNO4SSi+2
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC Name—
SMILESC=CCOC(=O)C1=C(C[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H32NO4SSi.C5H5.Fe/c1-8-13-27-22(26)19-17(14-16-11-9-10-12-16)29-21-18(20(25)24(19)21)15(2)28-30(6,7)23(3,4)5;1-2-4-5-3-1;/h8-12,15,18,21H,1,13-14H2,2-7H3;1-5H;/q;;+2/t15-,18+,21-;;/m1../s1
InChIKeyXBMUWPVRDVPLMZ-XNWCQREASA-N
XLogP5.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 45278228?
The IUPAC name of CID 45278228 (CID 45278228) is not available.
What is the SMILES notation for CID 45278228?
The canonical SMILES for CID 45278228 is C=CCOC(=O)C1=C(C[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45278228?
The InChIKey is XBMUWPVRDVPLMZ-XNWCQREASA-N. The full InChI is InChI=1S/C23H32NO4SSi.C5H5.Fe/c1-8-13-27-22(26)19-17(14-16-11-9-10-12-16)29-21-18(20(25)24(19)21)15(2)28-30(6,7)23(3,4)5;1-2-4-5-3-1;/h8-12,15,18,21H,1,13-14H2,2-7H3;1-5H;/q;;+2/t15-,18+,21-;;/m1../s1.
What are the key properties of CID 45278228?
CID 45278228 has a molecular weight of 567.61 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45278228 is sourced from PubChem (CID 45278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).