(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione

C12H24N2O2 — CID 57076326

IUPAC(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H24N2O2/c1-7(2)5-9(13)11(15)12(16)10(14)6-8(3)4/h7-10H,5-6,13-14H2,1-4H3/t9-,10-/m0/s1
InChIKeyMTGGBINGLVUFRN-UWVGGRQHSA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds7

About (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione

(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione (PubChem CID 57076326) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione.

Molecular Properties

Compound Name(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
PubChem CID57076326
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H24N2O2/c1-7(2)5-9(13)11(15)12(16)10(14)6-8(3)4/h7-10H,5-6,13-14H2,1-4H3/t9-,10-/m0/s1
InChIKeyMTGGBINGLVUFRN-UWVGGRQHSA-N
XLogP0.87
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione?
The IUPAC name of (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione (CID 57076326) is (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione.
What is the SMILES notation for (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione?
The canonical SMILES for (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione is CC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione?
The InChIKey is MTGGBINGLVUFRN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-7(2)5-9(13)11(15)12(16)10(14)6-8(3)4/h7-10H,5-6,13-14H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione?
(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione has a molecular weight of 228.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione is sourced from PubChem (CID 57076326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).