CID 170845861

C56H104O8Sn — CID 170845861

IUPAC—
SMILESCCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[CH2]CCCCCCCCCCC.[CH2]CCCCCCCCCCC.[Sn+2]
InChIInChI=1S/2C16H28O4.2C12H25.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-3-5-7-9-11-12-10-8-6-4-2;/h2*12-13H,2-11,14H2,1H3,(H,17,18);2*1,3-12H2,2H3;/q;;;;+2/p-2/b2*13-12-;;;
InChIKeyDETMVBCKVFEAAM-NUJFUEHTSA-L
MW1024.15 g/mol
LogP14.62
Rot. Bonds44

About CID 170845861

CID 170845861 (PubChem CID 170845861) has the molecular formula C56H104O8Sn and a molecular weight of 1024.15 g/mol.

Molecular Properties

Compound NameCID 170845861
PubChem CID170845861
Molecular FormulaC56H104O8Sn
Molecular Weight1024.15 g/mol
Exact Mass1024.68
IUPAC Name—
SMILESCCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[CH2]CCCCCCCCCCC.[CH2]CCCCCCCCCCC.[Sn+2]
InChIInChI=1S/2C16H28O4.2C12H25.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-3-5-7-9-11-12-10-8-6-4-2;/h2*12-13H,2-11,14H2,1H3,(H,17,18);2*1,3-12H2,2H3;/q;;;;+2/p-2/b2*13-12-;;;
InChIKeyDETMVBCKVFEAAM-NUJFUEHTSA-L
XLogP14.62
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.15
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170845861?
The IUPAC name of CID 170845861 (CID 170845861) is not available.
What is the SMILES notation for CID 170845861?
The canonical SMILES for CID 170845861 is CCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].CCCCCCCCCCCCOC(=O)/C=C\C(=O)[O-].[CH2]CCCCCCCCCCC.[CH2]CCCCCCCCCCC.[Sn+2].
What is the InChIKey of CID 170845861?
The InChIKey is DETMVBCKVFEAAM-NUJFUEHTSA-L. The full InChI is InChI=1S/2C16H28O4.2C12H25.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;2*1-3-5-7-9-11-12-10-8-6-4-2;/h2*12-13H,2-11,14H2,1H3,(H,17,18);2*1,3-12H2,2H3;/q;;;;+2/p-2/b2*13-12-;;;.
What are the key properties of CID 170845861?
CID 170845861 has a molecular weight of 1024.15 g/mol, XLogP of 14.62, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845861 is sourced from PubChem (CID 170845861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).