CID 158915409

C28H39ClNO2Sn — CID 158915409

IUPAC—
SMILESC=Cc1c(C(=O)OCC)cnc2c(Cl)cccc12.CCCCC([Sn])=C(CCCC)CCCC
InChIInChI=1S/C14H12ClNO2.C14H27.Sn/c1-3-9-10-6-5-7-12(15)13(10)16-8-11(9)14(17)18-4-2;1-4-7-10-13-14(11-8-5-2)12-9-6-3;/h3,5-8H,1,4H2,2H3;4-12H2,1-3H3;
InChIKeyJHDZXZQEBXYQIE-UHFFFAOYSA-N
MW575.79 g/mol
LogP8.69
Rot. Bonds12

About CID 158915409

CID 158915409 (PubChem CID 158915409) has the molecular formula C28H39ClNO2Sn and a molecular weight of 575.79 g/mol.

Molecular Properties

Compound NameCID 158915409
PubChem CID158915409
Molecular FormulaC28H39ClNO2Sn
Molecular Weight575.79 g/mol
Exact Mass576.17
IUPAC Name—
SMILESC=Cc1c(C(=O)OCC)cnc2c(Cl)cccc12.CCCCC([Sn])=C(CCCC)CCCC
InChIInChI=1S/C14H12ClNO2.C14H27.Sn/c1-3-9-10-6-5-7-12(15)13(10)16-8-11(9)14(17)18-4-2;1-4-7-10-13-14(11-8-5-2)12-9-6-3;/h3,5-8H,1,4H2,2H3;4-12H2,1-3H3;
InChIKeyJHDZXZQEBXYQIE-UHFFFAOYSA-N
XLogP8.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 158915409?
The IUPAC name of CID 158915409 (CID 158915409) is not available.
What is the SMILES notation for CID 158915409?
The canonical SMILES for CID 158915409 is C=Cc1c(C(=O)OCC)cnc2c(Cl)cccc12.CCCCC([Sn])=C(CCCC)CCCC.
What is the InChIKey of CID 158915409?
The InChIKey is JHDZXZQEBXYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2.C14H27.Sn/c1-3-9-10-6-5-7-12(15)13(10)16-8-11(9)14(17)18-4-2;1-4-7-10-13-14(11-8-5-2)12-9-6-3;/h3,5-8H,1,4H2,2H3;4-12H2,1-3H3;.
What are the key properties of CID 158915409?
CID 158915409 has a molecular weight of 575.79 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158915409 is sourced from PubChem (CID 158915409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).