CID 57357175

C72H141AlO6-3 — CID 57357175

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Al]
InChIInChI=1S/3C24H48O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26;/h3*2-23H2,1H3,(H,25,26);/p-3
InChIKeyMRZSXTAHDNHERG-UHFFFAOYSA-K
MW1129.90 g/mol
LogP21.63
Rot. Bonds66

About CID 57357175

CID 57357175 (PubChem CID 57357175) has the molecular formula C72H141AlO6-3 and a molecular weight of 1129.90 g/mol.

Molecular Properties

Compound NameCID 57357175
PubChem CID57357175
Molecular FormulaC72H141AlO6-3
Molecular Weight1129.90 g/mol
Exact Mass1129.06
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Al]
InChIInChI=1S/3C24H48O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26;/h3*2-23H2,1H3,(H,25,26);/p-3
InChIKeyMRZSXTAHDNHERG-UHFFFAOYSA-K
XLogP21.63
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.90
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57357175?
The IUPAC name of CID 57357175 (CID 57357175) is not available.
What is the SMILES notation for CID 57357175?
The canonical SMILES for CID 57357175 is CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Al].
What is the InChIKey of CID 57357175?
The InChIKey is MRZSXTAHDNHERG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C24H48O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26;/h3*2-23H2,1H3,(H,25,26);/p-3.
What are the key properties of CID 57357175?
CID 57357175 has a molecular weight of 1129.90 g/mol, XLogP of 21.63, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57357175 is sourced from PubChem (CID 57357175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).