CID 66858642

C31H57N2OSn — CID 66858642

IUPAC—
SMILESCCCCCCCC[Sn](CCCCCCCC)CCCC(CCCC)c1ccccc1C(=O)NN
InChIInChI=1S/C15H23N2O.2C8H17.Sn/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15(18)17-16;2*1-3-5-7-8-6-4-2;/h6-7,10-12H,2-5,8-9,16H2,1H3,(H,17,18);2*1,3-8H2,2H3;
InChIKeyWMXUGHKCMDRLTK-UHFFFAOYSA-N
MW592.52 g/mol
LogP9.56
Rot. Bonds23

About CID 66858642

CID 66858642 (PubChem CID 66858642) has the molecular formula C31H57N2OSn and a molecular weight of 592.52 g/mol.

Molecular Properties

Compound NameCID 66858642
PubChem CID66858642
Molecular FormulaC31H57N2OSn
Molecular Weight592.52 g/mol
Exact Mass593.35
IUPAC Name—
SMILESCCCCCCCC[Sn](CCCCCCCC)CCCC(CCCC)c1ccccc1C(=O)NN
InChIInChI=1S/C15H23N2O.2C8H17.Sn/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15(18)17-16;2*1-3-5-7-8-6-4-2;/h6-7,10-12H,2-5,8-9,16H2,1H3,(H,17,18);2*1,3-8H2,2H3;
InChIKeyWMXUGHKCMDRLTK-UHFFFAOYSA-N
XLogP9.56
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 66858642?
The IUPAC name of CID 66858642 (CID 66858642) is not available.
What is the SMILES notation for CID 66858642?
The canonical SMILES for CID 66858642 is CCCCCCCC[Sn](CCCCCCCC)CCCC(CCCC)c1ccccc1C(=O)NN.
What is the InChIKey of CID 66858642?
The InChIKey is WMXUGHKCMDRLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O.2C8H17.Sn/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15(18)17-16;2*1-3-5-7-8-6-4-2;/h6-7,10-12H,2-5,8-9,16H2,1H3,(H,17,18);2*1,3-8H2,2H3;.
What are the key properties of CID 66858642?
CID 66858642 has a molecular weight of 592.52 g/mol, XLogP of 9.56, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66858642 is sourced from PubChem (CID 66858642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).