CID 45278397

C23H25FeNO4S+2 — CID 45278397

IUPAC—
SMILESC=CCOC(=O)C1=C(CC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H20NO4S.C5H5.Fe/c1-3-10-23-18(22)15-13(9-8-12-6-4-5-7-12)24-17-14(11(2)20)16(21)19(15)17;1-2-4-5-3-1;/h3-7,11,14,17,20H,1,8-10H2,2H3;1-5H;/q;;+2/t11-,14+,17-;;/m1../s1
InChIKeyLYXIKEPXYWNLCH-ADKRVNNMSA-N
MW467.37 g/mol
LogP3.04
Rot. Bonds7

About CID 45278397

CID 45278397 (PubChem CID 45278397) has the molecular formula C23H25FeNO4S+2 and a molecular weight of 467.37 g/mol.

Molecular Properties

Compound NameCID 45278397
PubChem CID45278397
Molecular FormulaC23H25FeNO4S+2
Molecular Weight467.37 g/mol
Exact Mass467.08
IUPAC Name—
SMILESC=CCOC(=O)C1=C(CC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H20NO4S.C5H5.Fe/c1-3-10-23-18(22)15-13(9-8-12-6-4-5-7-12)24-17-14(11(2)20)16(21)19(15)17;1-2-4-5-3-1;/h3-7,11,14,17,20H,1,8-10H2,2H3;1-5H;/q;;+2/t11-,14+,17-;;/m1../s1
InChIKeyLYXIKEPXYWNLCH-ADKRVNNMSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 45278397?
The IUPAC name of CID 45278397 (CID 45278397) is not available.
What is the SMILES notation for CID 45278397?
The canonical SMILES for CID 45278397 is C=CCOC(=O)C1=C(CC[C]2[CH][CH][CH][CH]2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45278397?
The InChIKey is LYXIKEPXYWNLCH-ADKRVNNMSA-N. The full InChI is InChI=1S/C18H20NO4S.C5H5.Fe/c1-3-10-23-18(22)15-13(9-8-12-6-4-5-7-12)24-17-14(11(2)20)16(21)19(15)17;1-2-4-5-3-1;/h3-7,11,14,17,20H,1,8-10H2,2H3;1-5H;/q;;+2/t11-,14+,17-;;/m1../s1.
What are the key properties of CID 45278397?
CID 45278397 has a molecular weight of 467.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45278397 is sourced from PubChem (CID 45278397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).