CID 169426518

C20H31BN2OY- — CID 169426518

IUPAC—
SMILESC.CC.CC.C[N-]C(=O)c1ccc2c(C)c3c(nc2c1)CCC3.[B].[Y]
InChIInChI=1S/C15H16N2O.2C2H6.CH4.B.Y/c1-9-11-4-3-5-13(11)17-14-8-10(15(18)16-2)6-7-12(9)14;2*1-2;;;/h6-8H,3-5H2,1-2H3,(H,16,18);2*1-2H3;1H4;;/p-1
InChIKeyTYCZSJBNTFCABM-UHFFFAOYSA-M
MW415.20 g/mol
LogP5.48
Rot. Bonds1

About CID 169426518

CID 169426518 (PubChem CID 169426518) has the molecular formula C20H31BN2OY- and a molecular weight of 415.20 g/mol.

Molecular Properties

Compound NameCID 169426518
PubChem CID169426518
Molecular FormulaC20H31BN2OY-
Molecular Weight415.20 g/mol
Exact Mass415.16
IUPAC Name—
SMILESC.CC.CC.C[N-]C(=O)c1ccc2c(C)c3c(nc2c1)CCC3.[B].[Y]
InChIInChI=1S/C15H16N2O.2C2H6.CH4.B.Y/c1-9-11-4-3-5-13(11)17-14-8-10(15(18)16-2)6-7-12(9)14;2*1-2;;;/h6-8H,3-5H2,1-2H3,(H,16,18);2*1-2H3;1H4;;/p-1
InChIKeyTYCZSJBNTFCABM-UHFFFAOYSA-M
XLogP5.48
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.20
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169426518?
The IUPAC name of CID 169426518 (CID 169426518) is not available.
What is the SMILES notation for CID 169426518?
The canonical SMILES for CID 169426518 is C.CC.CC.C[N-]C(=O)c1ccc2c(C)c3c(nc2c1)CCC3.[B].[Y].
What is the InChIKey of CID 169426518?
The InChIKey is TYCZSJBNTFCABM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N2O.2C2H6.CH4.B.Y/c1-9-11-4-3-5-13(11)17-14-8-10(15(18)16-2)6-7-12(9)14;2*1-2;;;/h6-8H,3-5H2,1-2H3,(H,16,18);2*1-2H3;1H4;;/p-1.
What are the key properties of CID 169426518?
CID 169426518 has a molecular weight of 415.20 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169426518 is sourced from PubChem (CID 169426518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).