CID 162167197

C26H33ClI2N10O4 — CID 162167197

IUPAC—
SMILESCOc1ccc(Oc2cnc(N)nc2N)c(C(C)C)n1.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.ClI
InChIInChI=1S/C13H16IN5O2.C13H17N5O2.ClI/c1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;1-7(2)11-8(4-5-10(17-11)19-3)20-9-6-16-13(15)18-12(9)14;1-2/h4-6H,1-3H3,(H4,15,16,17,19);4-7H,1-3H3,(H4,14,15,16,18);
InChIKeyZNHDZLLDUZFYMX-UHFFFAOYSA-N
MW838.88 g/mol
LogP6.10
Rot. Bonds8

About CID 162167197

CID 162167197 (PubChem CID 162167197) has the molecular formula C26H33ClI2N10O4 and a molecular weight of 838.88 g/mol.

Molecular Properties

Compound NameCID 162167197
PubChem CID162167197
Molecular FormulaC26H33ClI2N10O4
Molecular Weight838.88 g/mol
Exact Mass838.05
IUPAC Name—
SMILESCOc1ccc(Oc2cnc(N)nc2N)c(C(C)C)n1.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.ClI
InChIInChI=1S/C13H16IN5O2.C13H17N5O2.ClI/c1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;1-7(2)11-8(4-5-10(17-11)19-3)20-9-6-16-13(15)18-12(9)14;1-2/h4-6H,1-3H3,(H4,15,16,17,19);4-7H,1-3H3,(H4,14,15,16,18);
InChIKeyZNHDZLLDUZFYMX-UHFFFAOYSA-N
XLogP6.10
TPSA218.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162167197?
The IUPAC name of CID 162167197 (CID 162167197) is not available.
What is the SMILES notation for CID 162167197?
The canonical SMILES for CID 162167197 is COc1ccc(Oc2cnc(N)nc2N)c(C(C)C)n1.COc1nc(C(C)C)c(Oc2cnc(N)nc2N)cc1I.ClI.
What is the InChIKey of CID 162167197?
The InChIKey is ZNHDZLLDUZFYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN5O2.C13H17N5O2.ClI/c1-6(2)10-8(4-7(14)12(18-10)20-3)21-9-5-17-13(16)19-11(9)15;1-7(2)11-8(4-5-10(17-11)19-3)20-9-6-16-13(15)18-12(9)14;1-2/h4-6H,1-3H3,(H4,15,16,17,19);4-7H,1-3H3,(H4,14,15,16,18);.
What are the key properties of CID 162167197?
CID 162167197 has a molecular weight of 838.88 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162167197 is sourced from PubChem (CID 162167197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).