CID 11513599

C50H57Fe3N5O9+6 — CID 11513599

IUPAC—
SMILESCOC(=O)CN(CCNC(=O)NC(COC[C]1[CH][CH][CH][CH]1)(COC[C]1[CH][CH][CH][CH]1)COC[C]1[CH][CH][CH][CH]1)C(=O)Cn1cc(C)c(=O)[nH]c1=O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C35H42N5O9.3C5H5.3Fe/c1-26-17-40(34(45)37-32(26)43)18-30(41)39(19-31(42)46-2)16-15-36-33(44)38-35(23-47-20-27-9-3-4-10-27,24-48-21-28-11-5-6-12-28)25-49-22-29-13-7-8-14-29;3*1-2-4-5-3-1;;;/h3-14,17H,15-16,18-25H2,1-2H3,(H2,36,38,44)(H,37,43,45);3*1-5H;;;/q;;;;3*+2
InChIKeyCXFGUVMUNBCOPG-UHFFFAOYSA-N
MW1039.57 g/mol
LogP3.21
Rot. Bonds20

About CID 11513599

CID 11513599 (PubChem CID 11513599) has the molecular formula C50H57Fe3N5O9+6 and a molecular weight of 1039.57 g/mol.

Molecular Properties

Compound NameCID 11513599
PubChem CID11513599
Molecular FormulaC50H57Fe3N5O9+6
Molecular Weight1039.57 g/mol
Exact Mass1039.22
IUPAC Name—
SMILESCOC(=O)CN(CCNC(=O)NC(COC[C]1[CH][CH][CH][CH]1)(COC[C]1[CH][CH][CH][CH]1)COC[C]1[CH][CH][CH][CH]1)C(=O)Cn1cc(C)c(=O)[nH]c1=O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C35H42N5O9.3C5H5.3Fe/c1-26-17-40(34(45)37-32(26)43)18-30(41)39(19-31(42)46-2)16-15-36-33(44)38-35(23-47-20-27-9-3-4-10-27,24-48-21-28-11-5-6-12-28)25-49-22-29-13-7-8-14-29;3*1-2-4-5-3-1;;;/h3-14,17H,15-16,18-25H2,1-2H3,(H2,36,38,44)(H,37,43,45);3*1-5H;;;/q;;;;3*+2
InChIKeyCXFGUVMUNBCOPG-UHFFFAOYSA-N
XLogP3.21
TPSA170.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001039.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 11513599?
The IUPAC name of CID 11513599 (CID 11513599) is not available.
What is the SMILES notation for CID 11513599?
The canonical SMILES for CID 11513599 is COC(=O)CN(CCNC(=O)NC(COC[C]1[CH][CH][CH][CH]1)(COC[C]1[CH][CH][CH][CH]1)COC[C]1[CH][CH][CH][CH]1)C(=O)Cn1cc(C)c(=O)[nH]c1=O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of CID 11513599?
The InChIKey is CXFGUVMUNBCOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N5O9.3C5H5.3Fe/c1-26-17-40(34(45)37-32(26)43)18-30(41)39(19-31(42)46-2)16-15-36-33(44)38-35(23-47-20-27-9-3-4-10-27,24-48-21-28-11-5-6-12-28)25-49-22-29-13-7-8-14-29;3*1-2-4-5-3-1;;;/h3-14,17H,15-16,18-25H2,1-2H3,(H2,36,38,44)(H,37,43,45);3*1-5H;;;/q;;;;3*+2.
What are the key properties of CID 11513599?
CID 11513599 has a molecular weight of 1039.57 g/mol, XLogP of 3.21, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11513599 is sourced from PubChem (CID 11513599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).