CID 101318068

C40H72O4Sn — CID 101318068

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C23H46O2.C9H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;1-2-7-3-5-8(6-4-7)9(10)11;2*1-3-4-2;/h2-22H2,1H3,(H,24,25);3-6H,2H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPUOQVALQYKPXNI-UHFFFAOYSA-L
MW735.72 g/mol
LogP10.42
Rot. Bonds25

About CID 101318068

CID 101318068 (PubChem CID 101318068) has the molecular formula C40H72O4Sn and a molecular weight of 735.72 g/mol.

Molecular Properties

Compound NameCID 101318068
PubChem CID101318068
Molecular FormulaC40H72O4Sn
Molecular Weight735.72 g/mol
Exact Mass736.45
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C23H46O2.C9H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;1-2-7-3-5-8(6-4-7)9(10)11;2*1-3-4-2;/h2-22H2,1H3,(H,24,25);3-6H,2H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPUOQVALQYKPXNI-UHFFFAOYSA-L
XLogP10.42
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.72
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101318068?
The IUPAC name of CID 101318068 (CID 101318068) is not available.
What is the SMILES notation for CID 101318068?
The canonical SMILES for CID 101318068 is CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101318068?
The InChIKey is PUOQVALQYKPXNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H46O2.C9H10O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;1-2-7-3-5-8(6-4-7)9(10)11;2*1-3-4-2;/h2-22H2,1H3,(H,24,25);3-6H,2H2,1H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101318068?
CID 101318068 has a molecular weight of 735.72 g/mol, XLogP of 10.42, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101318068 is sourced from PubChem (CID 101318068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).