tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)

C36H81FeN18O12 — CID 173057633

About tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)

tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+) (PubChem CID 173057633) has the molecular formula C36H81FeN18O12 and a molecular weight of 1014.00 g/mol. Its IUPAC name is tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+).

Molecular Properties

• Compound Name: tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)
• PubChem CID: 173057633
• Molecular Formula: C36H81FeN18O12
• Molecular Weight: 1014.00 g/mol
• Exact Mass: 1013.56
• IUPAC Name: tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)[O-].NCCCC[C@H](N)C(=O)[O-].NCCCC[C@H](N)C(=O)[O-].[Fe+3]
• InChI: InChI=1S/3C6H14N4O2.3C6H14N2O2.Fe/c3*7-4(5(11)12)2-1-3-10-6(8)9;3*7-4-2-1-3-5(8)6(9)10;/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*5H,1-4,7-8H2,(H,9,10);/q;;;;;;+3/p-3/t3*4-;3*5-;/m000000./s1
• InChIKey: WORSWJBLIAQAEH-NWCXIPBZSA-K
• XLogP: -10.07
• TPSA: 659.67 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.00
LogP ≤ 5	-10.07
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)?

The IUPAC name of tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+) (CID 173057633) is tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+).

What is the SMILES notation for tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)?

The canonical SMILES for tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+) is NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)[O-].NCCCC[C@H](N)C(=O)[O-].NCCCC[C@H](N)C(=O)[O-].[Fe+3].

What is the InChIKey of tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)?

The InChIKey is WORSWJBLIAQAEH-NWCXIPBZSA-K. The full InChI is InChI=1S/3C6H14N4O2.3C6H14N2O2.Fe/c3*7-4(5(11)12)2-1-3-10-6(8)9;3*7-4-2-1-3-5(8)6(9)10;/h3*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*5H,1-4,7-8H2,(H,9,10);/q;;;;;;+3/p-3/t3*4-;3*5-;/m000000./s1.

What are the key properties of tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)?

tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+) has a molecular weight of 1014.00 g/mol, XLogP of -10.07, 30 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+) is sourced from PubChem (CID 173057633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).