CID 71502130

C24H28FeN6O4+2 — CID 71502130

IUPAC—
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC[C]1[CH][CH][CH][CH]1.O=C(O)[C@H](Cc1cnc[nH]1)NC[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C12H14N3O2.Fe/c2*16-12(17)11(5-10-7-13-8-15-10)14-6-9-3-1-2-4-9;/h2*1-4,7-8,11,14H,5-6H2,(H,13,15)(H,16,17);/q;;+2/t2*11-;/m00./s1
InChIKeyBZZAIQPZDHBOAB-ISAZSYCMSA-N
MW520.37 g/mol
LogP0.80
Rot. Bonds12

About CID 71502130

CID 71502130 (PubChem CID 71502130) has the molecular formula C24H28FeN6O4+2 and a molecular weight of 520.37 g/mol.

Molecular Properties

Compound NameCID 71502130
PubChem CID71502130
Molecular FormulaC24H28FeN6O4+2
Molecular Weight520.37 g/mol
Exact Mass520.15
IUPAC Name—
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC[C]1[CH][CH][CH][CH]1.O=C(O)[C@H](Cc1cnc[nH]1)NC[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C12H14N3O2.Fe/c2*16-12(17)11(5-10-7-13-8-15-10)14-6-9-3-1-2-4-9;/h2*1-4,7-8,11,14H,5-6H2,(H,13,15)(H,16,17);/q;;+2/t2*11-;/m00./s1
InChIKeyBZZAIQPZDHBOAB-ISAZSYCMSA-N
XLogP0.80
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.37
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71502130?
The IUPAC name of CID 71502130 (CID 71502130) is not available.
What is the SMILES notation for CID 71502130?
The canonical SMILES for CID 71502130 is O=C(O)[C@H](Cc1cnc[nH]1)NC[C]1[CH][CH][CH][CH]1.O=C(O)[C@H](Cc1cnc[nH]1)NC[C]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71502130?
The InChIKey is BZZAIQPZDHBOAB-ISAZSYCMSA-N. The full InChI is InChI=1S/2C12H14N3O2.Fe/c2*16-12(17)11(5-10-7-13-8-15-10)14-6-9-3-1-2-4-9;/h2*1-4,7-8,11,14H,5-6H2,(H,13,15)(H,16,17);/q;;+2/t2*11-;/m00./s1.
What are the key properties of CID 71502130?
CID 71502130 has a molecular weight of 520.37 g/mol, XLogP of 0.80, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71502130 is sourced from PubChem (CID 71502130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).