CID 71538846

C30H31FeN3O6S+2 — CID 71538846

About CID 71538846

CID 71538846 (PubChem CID 71538846) has the molecular formula C30H31FeN3O6S+2 and a molecular weight of 617.51 g/mol.

Molecular Properties

• Compound Name: CID 71538846
• PubChem CID: 71538846
• Molecular Formula: C30H31FeN3O6S+2
• Molecular Weight: 617.51 g/mol
• Exact Mass: 617.13
• IUPAC Name: —
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCC(=O)[C]3[CH][CH][CH][CH]3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
• InChI: InChI=1S/C25H26N3O6S.C5H5.Fe/c1-25(2)20(24(33)34)28-22(32)19(23(28)35-25)27-21(31)18(15-10-4-3-5-11-15)26-17(30)13-12-16(29)14-8-6-7-9-14;1-2-4-5-3-1;/h3-11,18-20,23H,12-13H2,1-2H3,(H,26,30)(H,27,31)(H,33,34);1-5H;/q;;+2/t18-,19-,20+,23-;;/m1../s1
• InChIKey: MNDMUNWWSKHBOD-RCIXOIQVSA-N
• XLogP: 2.25
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 71538846?

The IUPAC name of CID 71538846 (CID 71538846) is not available.

What is the SMILES notation for CID 71538846?

The canonical SMILES for CID 71538846 is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCC(=O)[C]3[CH][CH][CH][CH]3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2].

What is the InChIKey of CID 71538846?

The InChIKey is MNDMUNWWSKHBOD-RCIXOIQVSA-N. The full InChI is InChI=1S/C25H26N3O6S.C5H5.Fe/c1-25(2)20(24(33)34)28-22(32)19(23(28)35-25)27-21(31)18(15-10-4-3-5-11-15)26-17(30)13-12-16(29)14-8-6-7-9-14;1-2-4-5-3-1;/h3-11,18-20,23H,12-13H2,1-2H3,(H,26,30)(H,27,31)(H,33,34);1-5H;/q;;+2/t18-,19-,20+,23-;;/m1../s1.

What are the key properties of CID 71538846?

CID 71538846 has a molecular weight of 617.51 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 71538846 is sourced from PubChem (CID 71538846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).