CID 162256127

C28H50BaN6 — CID 162256127

IUPAC—
SMILESCC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.CC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.[Ba]
InChIInChI=1S/2C14H25N3.Ba/c2*1-9-10(2)12(17-14(6,7)8)15-11(9)16-13(3,4)5;/h2*1-8H3,(H,15,16,17);
InChIKeyZYPSUYFWGYPCBW-UHFFFAOYSA-N
MW608.08 g/mol
LogP6.26
Rot. Bonds

About CID 162256127

CID 162256127 (PubChem CID 162256127) has the molecular formula C28H50BaN6 and a molecular weight of 608.08 g/mol.

Molecular Properties

Compound NameCID 162256127
PubChem CID162256127
Molecular FormulaC28H50BaN6
Molecular Weight608.08 g/mol
Exact Mass608.31
IUPAC Name—
SMILESCC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.CC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.[Ba]
InChIInChI=1S/2C14H25N3.Ba/c2*1-9-10(2)12(17-14(6,7)8)15-11(9)16-13(3,4)5;/h2*1-8H3,(H,15,16,17);
InChIKeyZYPSUYFWGYPCBW-UHFFFAOYSA-N
XLogP6.26
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162256127?
The IUPAC name of CID 162256127 (CID 162256127) is not available.
What is the SMILES notation for CID 162256127?
The canonical SMILES for CID 162256127 is CC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.CC1=C(C)/C(=N\C(C)(C)C)N/C1=N/C(C)(C)C.[Ba].
What is the InChIKey of CID 162256127?
The InChIKey is ZYPSUYFWGYPCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H25N3.Ba/c2*1-9-10(2)12(17-14(6,7)8)15-11(9)16-13(3,4)5;/h2*1-8H3,(H,15,16,17);.
What are the key properties of CID 162256127?
CID 162256127 has a molecular weight of 608.08 g/mol, XLogP of 6.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162256127 is sourced from PubChem (CID 162256127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).