CID 176523583

C18H18N5Se — CID 176523583

IUPAC—
SMILESN#CC1=C([Se])N=C(N)C(=C=N)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H18N5Se/c19-10-14-16(21)22-17(24)15(11-20)18(14)6-8-23(9-7-18)12-13-4-2-1-3-5-13/h1-5,19H,6-9,12H2,(H2,21,22)
InChIKeyQPJGSMASWQAHBT-UHFFFAOYSA-N
MW383.34 g/mol
LogP1.72
Rot. Bonds2

About CID 176523583

CID 176523583 (PubChem CID 176523583) has the molecular formula C18H18N5Se and a molecular weight of 383.34 g/mol.

Molecular Properties

Compound NameCID 176523583
PubChem CID176523583
Molecular FormulaC18H18N5Se
Molecular Weight383.34 g/mol
Exact Mass384.07
IUPAC Name—
SMILESN#CC1=C([Se])N=C(N)C(=C=N)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H18N5Se/c19-10-14-16(21)22-17(24)15(11-20)18(14)6-8-23(9-7-18)12-13-4-2-1-3-5-13/h1-5,19H,6-9,12H2,(H2,21,22)
InChIKeyQPJGSMASWQAHBT-UHFFFAOYSA-N
XLogP1.72
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176523583?
The IUPAC name of CID 176523583 (CID 176523583) is not available.
What is the SMILES notation for CID 176523583?
The canonical SMILES for CID 176523583 is N#CC1=C([Se])N=C(N)C(=C=N)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of CID 176523583?
The InChIKey is QPJGSMASWQAHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N5Se/c19-10-14-16(21)22-17(24)15(11-20)18(14)6-8-23(9-7-18)12-13-4-2-1-3-5-13/h1-5,19H,6-9,12H2,(H2,21,22).
What are the key properties of CID 176523583?
CID 176523583 has a molecular weight of 383.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176523583 is sourced from PubChem (CID 176523583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).