CID 10746412

C30H50FeN4O2S2+2 — CID 10746412

IUPAC—
SMILESCOC[C@@H]1CCCN1NC([C]1[CH][CH][CH][CH]1)[C@@H](C)SC.COC[C@@H]1CCCN1NC([C]1[CH][CH][CH][CH]1)[C@H](C)SC.[Fe+2]
InChIInChI=1S/2C15H25N2OS.Fe/c2*1-12(19-3)15(13-7-4-5-8-13)16-17-10-6-9-14(17)11-18-2;/h2*4-5,7-8,12,14-16H,6,9-11H2,1-3H3;/q;;+2/t12-,14+,15?;12-,14-,15?;/m10./s1
InChIKeyQXFOSLPPYDNHFS-CISSYIPESA-N
MW618.74 g/mol
LogP4.25
Rot. Bonds14

About CID 10746412

CID 10746412 (PubChem CID 10746412) has the molecular formula C30H50FeN4O2S2+2 and a molecular weight of 618.74 g/mol.

Molecular Properties

Compound NameCID 10746412
PubChem CID10746412
Molecular FormulaC30H50FeN4O2S2+2
Molecular Weight618.74 g/mol
Exact Mass618.27
IUPAC Name—
SMILESCOC[C@@H]1CCCN1NC([C]1[CH][CH][CH][CH]1)[C@@H](C)SC.COC[C@@H]1CCCN1NC([C]1[CH][CH][CH][CH]1)[C@H](C)SC.[Fe+2]
InChIInChI=1S/2C15H25N2OS.Fe/c2*1-12(19-3)15(13-7-4-5-8-13)16-17-10-6-9-14(17)11-18-2;/h2*4-5,7-8,12,14-16H,6,9-11H2,1-3H3;/q;;+2/t12-,14+,15?;12-,14-,15?;/m10./s1
InChIKeyQXFOSLPPYDNHFS-CISSYIPESA-N
XLogP4.25
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 10746412?
The IUPAC name of CID 10746412 (CID 10746412) is not available.
What is the SMILES notation for CID 10746412?
The canonical SMILES for CID 10746412 is COC[C@@H]1CCCN1NC([C]1[CH][CH][CH][CH]1)[C@@H](C)SC.COC[C@@H]1CCCN1NC([C]1[CH][CH][CH][CH]1)[C@H](C)SC.[Fe+2].
What is the InChIKey of CID 10746412?
The InChIKey is QXFOSLPPYDNHFS-CISSYIPESA-N. The full InChI is InChI=1S/2C15H25N2OS.Fe/c2*1-12(19-3)15(13-7-4-5-8-13)16-17-10-6-9-14(17)11-18-2;/h2*4-5,7-8,12,14-16H,6,9-11H2,1-3H3;/q;;+2/t12-,14+,15?;12-,14-,15?;/m10./s1.
What are the key properties of CID 10746412?
CID 10746412 has a molecular weight of 618.74 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10746412 is sourced from PubChem (CID 10746412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).