(2S,6S)-2,6-diamino-4-iminononan-5-one

C9H19N3O — CID 154960042

IUPAC(2S,6S)-2,6-diamino-4-iminononan-5-one
SMILES[H]/N=C(\C[C@H](C)N)C(=O)[C@@H](N)CCC
InChIInChI=1S/C9H19N3O/c1-3-4-7(11)9(13)8(12)5-6(2)10/h6-7,12H,3-5,10-11H2,1-2H3/b12-8+/t6-,7-/m0/s1
InChIKeyXSUFMEGPNFCDER-ZUZYFYNFSA-N
MW185.27 g/mol
LogP0.44
Rot. Bonds6

About (2S,6S)-2,6-diamino-4-iminononan-5-one

(2S,6S)-2,6-diamino-4-iminononan-5-one (PubChem CID 154960042) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S,6S)-2,6-diamino-4-iminononan-5-one.

Molecular Properties

Compound Name(2S,6S)-2,6-diamino-4-iminononan-5-one
PubChem CID154960042
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name(2S,6S)-2,6-diamino-4-iminononan-5-one
SMILES[H]/N=C(\C[C@H](C)N)C(=O)[C@@H](N)CCC
InChIInChI=1S/C9H19N3O/c1-3-4-7(11)9(13)8(12)5-6(2)10/h6-7,12H,3-5,10-11H2,1-2H3/b12-8+/t6-,7-/m0/s1
InChIKeyXSUFMEGPNFCDER-ZUZYFYNFSA-N
XLogP0.44
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-diamino-4-iminononan-5-one?
The IUPAC name of (2S,6S)-2,6-diamino-4-iminononan-5-one (CID 154960042) is (2S,6S)-2,6-diamino-4-iminononan-5-one.
What is the SMILES notation for (2S,6S)-2,6-diamino-4-iminononan-5-one?
The canonical SMILES for (2S,6S)-2,6-diamino-4-iminononan-5-one is [H]/N=C(\C[C@H](C)N)C(=O)[C@@H](N)CCC.
What is the InChIKey of (2S,6S)-2,6-diamino-4-iminononan-5-one?
The InChIKey is XSUFMEGPNFCDER-ZUZYFYNFSA-N. The full InChI is InChI=1S/C9H19N3O/c1-3-4-7(11)9(13)8(12)5-6(2)10/h6-7,12H,3-5,10-11H2,1-2H3/b12-8+/t6-,7-/m0/s1.
What are the key properties of (2S,6S)-2,6-diamino-4-iminononan-5-one?
(2S,6S)-2,6-diamino-4-iminononan-5-one has a molecular weight of 185.27 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diamino-4-iminononan-5-one is sourced from PubChem (CID 154960042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).