(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium

C7H17N3O+2 — CID 58534096

IUPAC(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium
SMILESCC(=O)C([NH3+])CCCC(N)=[NH2+]
InChIInChI=1S/C7H15N3O/c1-5(11)6(8)3-2-4-7(9)10/h6H,2-4,8H2,1H3,(H3,9,10)/p+2
InChIKeyVSUKNPLCQJUTFU-UHFFFAOYSA-P
MW159.23 g/mol
LogP-2.53
Rot. Bonds5

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

(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium (PubChem CID 58534096) has the molecular formula C7H17N3O+2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium.

Molecular Properties

Compound Name(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium
PubChem CID58534096
Molecular FormulaC7H17N3O+2
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium
SMILESCC(=O)C([NH3+])CCCC(N)=[NH2+]
InChIInChI=1S/C7H15N3O/c1-5(11)6(8)3-2-4-7(9)10/h6H,2-4,8H2,1H3,(H3,9,10)/p+2
InChIKeyVSUKNPLCQJUTFU-UHFFFAOYSA-P
XLogP-2.53
TPSA96.32 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-2.53
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?
The IUPAC name of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium (CID 58534096) is (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium.
What is the SMILES notation for (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium?
The canonical SMILES for (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium is CC(=O)C([NH3+])CCCC(N)=[NH2+].
What is the InChIKey of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium?
The InChIKey is VSUKNPLCQJUTFU-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H15N3O/c1-5(11)6(8)3-2-4-7(9)10/h6H,2-4,8H2,1H3,(H3,9,10)/p+2.
What are the key properties of (7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium?
(7-amino-7-azaniumylidene-2-oxoheptan-3-yl)azanium has a molecular weight of 159.23 g/mol, XLogP of -2.53, 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 is sourced from PubChem (CID 58534096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).