(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium

C8H21N3OY+2 — CID 159719114

IUPAC(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium
SMILESC.CC(=O)C([NH3+])CCCC(N)=[NH2+].[Y]
InChIInChI=1S/C7H15N3O.CH4.Y/c1-5(11)6(8)3-2-4-7(9)10;;/h6H,2-4,8H2,1H3,(H3,9,10);1H4;/p+2
InChIKeyKTUQXTGGTQPNBD-UHFFFAOYSA-P
MW264.18 g/mol
LogP-1.89
Rot. Bonds5

About (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium

(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium (PubChem CID 159719114) has the molecular formula C8H21N3OY+2 and a molecular weight of 264.18 g/mol. Its IUPAC name is (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium.

Molecular Properties

Compound Name(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium
PubChem CID159719114
Molecular FormulaC8H21N3OY+2
Molecular Weight264.18 g/mol
Exact Mass264.07
IUPAC Name(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium
SMILESC.CC(=O)C([NH3+])CCCC(N)=[NH2+].[Y]
InChIInChI=1S/C7H15N3O.CH4.Y/c1-5(11)6(8)3-2-4-7(9)10;;/h6H,2-4,8H2,1H3,(H3,9,10);1H4;/p+2
InChIKeyKTUQXTGGTQPNBD-UHFFFAOYSA-P
XLogP-1.89
TPSA96.32 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium?
The IUPAC name of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium (CID 159719114) is (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium.
What is the SMILES notation for (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium?
The canonical SMILES for (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium is C.CC(=O)C([NH3+])CCCC(N)=[NH2+].[Y].
What is the InChIKey of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium?
The InChIKey is KTUQXTGGTQPNBD-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H15N3O.CH4.Y/c1-5(11)6(8)3-2-4-7(9)10;;/h6H,2-4,8H2,1H3,(H3,9,10);1H4;/p+2.
What are the key properties of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium?
(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium has a molecular weight of 264.18 g/mol, XLogP of -1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium;methane;yttrium is sourced from PubChem (CID 159719114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).