CID 10596345

C18H21FeNO5+2 — CID 10596345

IUPAC—
SMILESCOC(=O)[C@@H]1[C@@H]([C]2[CH][CH][CH][CH]2)N(C)O[C@H]1C(=O)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H16NO5.C5H5.Fe/c1-14-10(8-6-4-5-7-8)9(12(15)17-2)11(19-14)13(16)18-3;1-2-4-5-3-1;/h4-7,9-11H,1-3H3;1-5H;/q;;+2/t9-,10-,11-;;/m1../s1
InChIKeyVPRLCNFNKSCHOR-JTSZZRRXSA-N
MW387.21 g/mol
LogP0.99
Rot. Bonds3

About CID 10596345

CID 10596345 (PubChem CID 10596345) has the molecular formula C18H21FeNO5+2 and a molecular weight of 387.21 g/mol.

Molecular Properties

Compound NameCID 10596345
PubChem CID10596345
Molecular FormulaC18H21FeNO5+2
Molecular Weight387.21 g/mol
Exact Mass387.08
IUPAC Name—
SMILESCOC(=O)[C@@H]1[C@@H]([C]2[CH][CH][CH][CH]2)N(C)O[C@H]1C(=O)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C13H16NO5.C5H5.Fe/c1-14-10(8-6-4-5-7-8)9(12(15)17-2)11(19-14)13(16)18-3;1-2-4-5-3-1;/h4-7,9-11H,1-3H3;1-5H;/q;;+2/t9-,10-,11-;;/m1../s1
InChIKeyVPRLCNFNKSCHOR-JTSZZRRXSA-N
XLogP0.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10596345?
The IUPAC name of CID 10596345 (CID 10596345) is not available.
What is the SMILES notation for CID 10596345?
The canonical SMILES for CID 10596345 is COC(=O)[C@@H]1[C@@H]([C]2[CH][CH][CH][CH]2)N(C)O[C@H]1C(=O)OC.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10596345?
The InChIKey is VPRLCNFNKSCHOR-JTSZZRRXSA-N. The full InChI is InChI=1S/C13H16NO5.C5H5.Fe/c1-14-10(8-6-4-5-7-8)9(12(15)17-2)11(19-14)13(16)18-3;1-2-4-5-3-1;/h4-7,9-11H,1-3H3;1-5H;/q;;+2/t9-,10-,11-;;/m1../s1.
What are the key properties of CID 10596345?
CID 10596345 has a molecular weight of 387.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10596345 is sourced from PubChem (CID 10596345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).