CID 11434786

C56H67FeN19O9+2 — CID 11434786

About CID 11434786

CID 11434786 (PubChem CID 11434786) has the molecular formula C56H67FeN19O9+2 and a molecular weight of 1206.12 g/mol.

Molecular Properties

• Compound Name: CID 11434786
• PubChem CID: 11434786
• Molecular Formula: C56H67FeN19O9+2
• Molecular Weight: 1206.12 g/mol
• Exact Mass: 1205.47
• IUPAC Name: —
• SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)CCCNC(=O)[C]4[CH][CH][CH][CH]4)cn3C)cn2C)cn1C.Cn1cc(NC(=O)c2nccn2C)cc1C(=O)Nc1cn(C)c(C(=O)NCCNC(=O)[C]2[CH][CH][CH][CH]2)n1.[Fe+2]
• InChI: InChI=1S/C32H41N10O5.C24H26N9O4.Fe/c1-39(2)15-9-14-34-30(45)24-17-23(19-40(24)3)36-32(47)28-37-26(20-42(28)5)38-31(46)25-16-22(18-41(25)4)35-27(43)12-8-13-33-29(44)21-10-6-7-11-21;1-31-11-10-25-19(31)24(37)28-16-12-17(32(2)13-16)22(35)30-18-14-33(3)20(29-18)23(36)27-9-8-26-21(34)15-6-4-5-7-15;/h6-7,10-11,16-20H,8-9,12-15H2,1-5H3,(H,33,44)(H,34,45)(H,35,43)(H,36,47)(H,38,46);4-7,10-14H,8-9H2,1-3H3,(H,26,34)(H,27,36)(H,28,37)(H,30,35);/q;;+2
• InChIKey: MVKVBAYTTJKDJZ-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 333.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.12
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 11434786?

The IUPAC name of CID 11434786 (CID 11434786) is not available.

What is the SMILES notation for CID 11434786?

The canonical SMILES for CID 11434786 is CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)CCCNC(=O)[C]4[CH][CH][CH][CH]4)cn3C)cn2C)cn1C.Cn1cc(NC(=O)c2nccn2C)cc1C(=O)Nc1cn(C)c(C(=O)NCCNC(=O)[C]2[CH][CH][CH][CH]2)n1.[Fe+2].

What is the InChIKey of CID 11434786?

The InChIKey is MVKVBAYTTJKDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N10O5.C24H26N9O4.Fe/c1-39(2)15-9-14-34-30(45)24-17-23(19-40(24)3)36-32(47)28-37-26(20-42(28)5)38-31(46)25-16-22(18-41(25)4)35-27(43)12-8-13-33-29(44)21-10-6-7-11-21;1-31-11-10-25-19(31)24(37)28-16-12-17(32(2)13-16)22(35)30-18-14-33(3)20(29-18)23(36)27-9-8-26-21(34)15-6-4-5-7-15;/h6-7,10-11,16-20H,8-9,12-15H2,1-5H3,(H,33,44)(H,34,45)(H,35,43)(H,36,47)(H,38,46);4-7,10-14H,8-9H2,1-3H3,(H,26,34)(H,27,36)(H,28,37)(H,30,35);/q;;+2.

What are the key properties of CID 11434786?

CID 11434786 has a molecular weight of 1206.12 g/mol, XLogP of 1.77, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 11434786 is sourced from PubChem (CID 11434786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).