CID 53313439

C15H25F3FeN4O5S+ — CID 53313439

IUPAC—
SMILESCN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-]O
InChIInChI=1S/C14H24N4.CHF3O3S.Fe.H2O2/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2-1(3,4)8(5,6)7;;1-2/h3-6H,7-13H2,1-2H3;(H,5,6,7);;1-2H/q;;+3;/p-2
InChIKeyMUKPJPGKYJBRBG-UHFFFAOYSA-L
MW486.29 g/mol
LogP-0.37
Rot. Bonds2

About CID 53313439

CID 53313439 (PubChem CID 53313439) has the molecular formula C15H25F3FeN4O5S+ and a molecular weight of 486.29 g/mol.

Molecular Properties

Compound NameCID 53313439
PubChem CID53313439
Molecular FormulaC15H25F3FeN4O5S+
Molecular Weight486.29 g/mol
Exact Mass486.08
IUPAC Name—
SMILESCN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-]O
InChIInChI=1S/C14H24N4.CHF3O3S.Fe.H2O2/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2-1(3,4)8(5,6)7;;1-2/h3-6H,7-13H2,1-2H3;(H,5,6,7);;1-2H/q;;+3;/p-2
InChIKeyMUKPJPGKYJBRBG-UHFFFAOYSA-L
XLogP-0.37
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53313439?
The IUPAC name of CID 53313439 (CID 53313439) is not available.
What is the SMILES notation for CID 53313439?
The canonical SMILES for CID 53313439 is CN1CCN(C)CCN(Cc2ccccn2)CC1.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-]O.
What is the InChIKey of CID 53313439?
The InChIKey is MUKPJPGKYJBRBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H24N4.CHF3O3S.Fe.H2O2/c1-16-7-8-17(2)10-12-18(11-9-16)13-14-5-3-4-6-15-14;2-1(3,4)8(5,6)7;;1-2/h3-6H,7-13H2,1-2H3;(H,5,6,7);;1-2H/q;;+3;/p-2.
What are the key properties of CID 53313439?
CID 53313439 has a molecular weight of 486.29 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53313439 is sourced from PubChem (CID 53313439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).