2,6-bis(azaniumyl)hexanoate

C6H15N2O2+ — CID 5242389

IUPAC2,6-bis(azaniumyl)hexanoate
SMILES[NH3+]CCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1
InChIKeyKDXKERNSBIXSRK-UHFFFAOYSA-O
MW147.20 g/mol
LogP-3.24
Rot. Bonds5

About 2,6-bis(azaniumyl)hexanoate

2,6-bis(azaniumyl)hexanoate (PubChem CID 5242389) has the molecular formula C6H15N2O2+ and a molecular weight of 147.20 g/mol. Its IUPAC name is 2,6-bis(azaniumyl)hexanoate.

Molecular Properties

Compound Name2,6-bis(azaniumyl)hexanoate
PubChem CID5242389
Molecular FormulaC6H15N2O2+
Molecular Weight147.20 g/mol
Exact Mass147.11
IUPAC Name2,6-bis(azaniumyl)hexanoate
SMILES[NH3+]CCCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1
InChIKeyKDXKERNSBIXSRK-UHFFFAOYSA-O
XLogP-3.24
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(azaniumyl)hexanoate?
The IUPAC name of 2,6-bis(azaniumyl)hexanoate (CID 5242389) is 2,6-bis(azaniumyl)hexanoate.
What is the SMILES notation for 2,6-bis(azaniumyl)hexanoate?
The canonical SMILES for 2,6-bis(azaniumyl)hexanoate is [NH3+]CCCCC([NH3+])C(=O)[O-].
What is the InChIKey of 2,6-bis(azaniumyl)hexanoate?
The InChIKey is KDXKERNSBIXSRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1.
What are the key properties of 2,6-bis(azaniumyl)hexanoate?
2,6-bis(azaniumyl)hexanoate has a molecular weight of 147.20 g/mol, XLogP of -3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(azaniumyl)hexanoate is sourced from PubChem (CID 5242389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).