CID 101318072

C42H76O4Sn — CID 101318072

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C23H46O2.C11H14O2.2C4H9.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;1-2-3-6-9-7-4-5-8-10(9)11(12)13;2*1-3-4-2;/h2-22H2,1H3,(H,24,25);4-5,7-8H,2-3,6H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyLXKICWIPWNBSGV-UHFFFAOYSA-L
MW763.78 g/mol
LogP11.20
Rot. Bonds27

About CID 101318072

CID 101318072 (PubChem CID 101318072) has the molecular formula C42H76O4Sn and a molecular weight of 763.78 g/mol.

Molecular Properties

Compound NameCID 101318072
PubChem CID101318072
Molecular FormulaC42H76O4Sn
Molecular Weight763.78 g/mol
Exact Mass764.48
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C23H46O2.C11H14O2.2C4H9.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;1-2-3-6-9-7-4-5-8-10(9)11(12)13;2*1-3-4-2;/h2-22H2,1H3,(H,24,25);4-5,7-8H,2-3,6H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyLXKICWIPWNBSGV-UHFFFAOYSA-L
XLogP11.20
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.78
LogP ≤ 511.20
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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CID 101318027
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CID 101318002

Frequently Asked Questions

What is the IUPAC name of CID 101318072?
The IUPAC name of CID 101318072 (CID 101318072) is not available.
What is the SMILES notation for CID 101318072?
The canonical SMILES for CID 101318072 is CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101318072?
The InChIKey is LXKICWIPWNBSGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H46O2.C11H14O2.2C4H9.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;1-2-3-6-9-7-4-5-8-10(9)11(12)13;2*1-3-4-2;/h2-22H2,1H3,(H,24,25);4-5,7-8H,2-3,6H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101318072?
CID 101318072 has a molecular weight of 763.78 g/mol, XLogP of 11.20, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101318072 is sourced from PubChem (CID 101318072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).