CID 176710180

C23H21IN5O2S- — CID 176710180

IUPAC—
SMILESCNc1nc(SCC2=C[I-]N=CC=C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C23H21IN5O2S/c1-27-22-19(13-25)21(17-5-7-18(8-6-17)31-11-10-30-2)20(14-26)23(29-22)32-15-16-4-3-9-28-24-12-16/h3-9,12H,10-11,15H2,1-2H3,(H,27,29)/q-1
InChIKeyRUOYUXXMYHPEOV-UHFFFAOYSA-N
MW558.43 g/mol
LogP1.18
Rot. Bonds9

About CID 176710180

CID 176710180 (PubChem CID 176710180) has the molecular formula C23H21IN5O2S- and a molecular weight of 558.43 g/mol.

Molecular Properties

Compound NameCID 176710180
PubChem CID176710180
Molecular FormulaC23H21IN5O2S-
Molecular Weight558.43 g/mol
Exact Mass558.05
IUPAC Name—
SMILESCNc1nc(SCC2=C[I-]N=CC=C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C23H21IN5O2S/c1-27-22-19(13-25)21(17-5-7-18(8-6-17)31-11-10-30-2)20(14-26)23(29-22)32-15-16-4-3-9-28-24-12-16/h3-9,12H,10-11,15H2,1-2H3,(H,27,29)/q-1
InChIKeyRUOYUXXMYHPEOV-UHFFFAOYSA-N
XLogP1.18
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176710180?
The IUPAC name of CID 176710180 (CID 176710180) is not available.
What is the SMILES notation for CID 176710180?
The canonical SMILES for CID 176710180 is CNc1nc(SCC2=C[I-]N=CC=C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N.
What is the InChIKey of CID 176710180?
The InChIKey is RUOYUXXMYHPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21IN5O2S/c1-27-22-19(13-25)21(17-5-7-18(8-6-17)31-11-10-30-2)20(14-26)23(29-22)32-15-16-4-3-9-28-24-12-16/h3-9,12H,10-11,15H2,1-2H3,(H,27,29)/q-1.
What are the key properties of CID 176710180?
CID 176710180 has a molecular weight of 558.43 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176710180 is sourced from PubChem (CID 176710180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).