CID 162764642

C25H25Cl2IN3O4S- — CID 162764642

IUPAC—
SMILESCC(C)(c1ccc(OCC2=NC(NS(C)(=O)=O)=C[I-]C=C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C25H25Cl2IN3O4S/c1-25(2,19-12-17(15-29)24(22(27)13-19)34-11-9-26)18-4-6-21(7-5-18)35-16-20-8-10-28-14-23(30-20)31-36(3,32)33/h4-8,10,12-14,31H,9,11,16H2,1-3H3/q-1
InChIKeyYYTAAOWBBMBRHM-UHFFFAOYSA-N
MW661.37 g/mol
LogP1.94
Rot. Bonds10

About CID 162764642

CID 162764642 (PubChem CID 162764642) has the molecular formula C25H25Cl2IN3O4S- and a molecular weight of 661.37 g/mol.

Molecular Properties

Compound NameCID 162764642
PubChem CID162764642
Molecular FormulaC25H25Cl2IN3O4S-
Molecular Weight661.37 g/mol
Exact Mass660.00
IUPAC Name—
SMILESCC(C)(c1ccc(OCC2=NC(NS(C)(=O)=O)=C[I-]C=C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C25H25Cl2IN3O4S/c1-25(2,19-12-17(15-29)24(22(27)13-19)34-11-9-26)18-4-6-21(7-5-18)35-16-20-8-10-28-14-23(30-20)31-36(3,32)33/h4-8,10,12-14,31H,9,11,16H2,1-3H3/q-1
InChIKeyYYTAAOWBBMBRHM-UHFFFAOYSA-N
XLogP1.94
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162764642?
The IUPAC name of CID 162764642 (CID 162764642) is not available.
What is the SMILES notation for CID 162764642?
The canonical SMILES for CID 162764642 is CC(C)(c1ccc(OCC2=NC(NS(C)(=O)=O)=C[I-]C=C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of CID 162764642?
The InChIKey is YYTAAOWBBMBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2IN3O4S/c1-25(2,19-12-17(15-29)24(22(27)13-19)34-11-9-26)18-4-6-21(7-5-18)35-16-20-8-10-28-14-23(30-20)31-36(3,32)33/h4-8,10,12-14,31H,9,11,16H2,1-3H3/q-1.
What are the key properties of CID 162764642?
CID 162764642 has a molecular weight of 661.37 g/mol, XLogP of 1.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162764642 is sourced from PubChem (CID 162764642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).