2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate

C11H23N3O6 — CID 158540866

IUPAC2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
SMILES[NH3+]C(CCC(=O)[O-])C(=O)[O-].[NH3+]CCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyHOMROMWVNDUGRI-UHFFFAOYSA-N
MW293.32 g/mol
LogP-7.36
Rot. Bonds9

About 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate

2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate (PubChem CID 158540866) has the molecular formula C11H23N3O6 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate.

Molecular Properties

Compound Name2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
PubChem CID158540866
Molecular FormulaC11H23N3O6
Molecular Weight293.32 g/mol
Exact Mass293.16
IUPAC Name2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
SMILES[NH3+]C(CCC(=O)[O-])C(=O)[O-].[NH3+]CCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyHOMROMWVNDUGRI-UHFFFAOYSA-N
XLogP-7.36
TPSA203.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-7.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(azaniumyl)hexanoate
CID 5242389
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058
2-azaniumylhexanedioate;2-azaniumylpentanedioate;5-hydroxy-2,5-dioxidopentanoate
CID 161474442
2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
CID 7022319
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
6-azaniumylhexylazanium;pentanedioate
CID 22482637
[(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium
CID 6991973
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
6-azaniumyl-2-methylhexanoate
CID 58988616
azane;2-azaniumyl-6-oxidohexanoate;(1S,2S)-2,6-bis(azaniumyl)-1-hydroxyhexan-1-olate;(5S)-5-hydroxy-5-oxido-4-oxopentanoate;6-oxohexanoate
CID 157248934
2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
CID 23278784

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate?
The IUPAC name of 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate (CID 158540866) is 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate.
What is the SMILES notation for 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate?
The canonical SMILES for 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate is [NH3+]C(CCC(=O)[O-])C(=O)[O-].[NH3+]CCCCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate?
The InChIKey is HOMROMWVNDUGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate?
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate has a molecular weight of 293.32 g/mol, XLogP of -7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate is sourced from PubChem (CID 158540866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).