CID 159275371

C18H47BIN4O — CID 159275371

IUPAC—
SMILESC.C.C/N=C(C)/C(C)=N/C.C/N=C(\C)C(C)=O.CC.CC.CN.I.[B]
InChIInChI=1S/C6H12N2.C5H9NO.2C2H6.CH5N.2CH4.B.HI/c1-5(7-3)6(2)8-4;1-4(6-3)5(2)7;3*1-2;;;;/h1-4H3;1-3H3;2*1-2H3;2H2,1H3;2*1H4;;1H/b7-5+,8-6+;6-4+;;;;;;;
InChIKeyHGUXNJRGOZBMIE-UXMQNINGSA-N
MW473.32 g/mol
LogP4.97
Rot. Bonds2

About CID 159275371

CID 159275371 (PubChem CID 159275371) has the molecular formula C18H47BIN4O and a molecular weight of 473.32 g/mol.

Molecular Properties

Compound NameCID 159275371
PubChem CID159275371
Molecular FormulaC18H47BIN4O
Molecular Weight473.32 g/mol
Exact Mass473.29
IUPAC Name—
SMILESC.C.C/N=C(C)/C(C)=N/C.C/N=C(\C)C(C)=O.CC.CC.CN.I.[B]
InChIInChI=1S/C6H12N2.C5H9NO.2C2H6.CH5N.2CH4.B.HI/c1-5(7-3)6(2)8-4;1-4(6-3)5(2)7;3*1-2;;;;/h1-4H3;1-3H3;2*1-2H3;2H2,1H3;2*1H4;;1H/b7-5+,8-6+;6-4+;;;;;;;
InChIKeyHGUXNJRGOZBMIE-UXMQNINGSA-N
XLogP4.97
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159275371?
The IUPAC name of CID 159275371 (CID 159275371) is not available.
What is the SMILES notation for CID 159275371?
The canonical SMILES for CID 159275371 is C.C.C/N=C(C)/C(C)=N/C.C/N=C(\C)C(C)=O.CC.CC.CN.I.[B].
What is the InChIKey of CID 159275371?
The InChIKey is HGUXNJRGOZBMIE-UXMQNINGSA-N. The full InChI is InChI=1S/C6H12N2.C5H9NO.2C2H6.CH5N.2CH4.B.HI/c1-5(7-3)6(2)8-4;1-4(6-3)5(2)7;3*1-2;;;;/h1-4H3;1-3H3;2*1-2H3;2H2,1H3;2*1H4;;1H/b7-5+,8-6+;6-4+;;;;;;;.
What are the key properties of CID 159275371?
CID 159275371 has a molecular weight of 473.32 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159275371 is sourced from PubChem (CID 159275371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).