sodium 6-aminohexanoate

C6H12NNaO2 — CID 23663648

IUPACsodium 6-aminohexanoate
SMILESNCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO2.Na/c7-5-3-1-2-4-6(8)9;/h1-5,7H2,(H,8,9);/q;+1/p-1
InChIKeyCLUHWBURHNNGPK-UHFFFAOYSA-M
MW153.16 g/mol
LogP-3.74
Rot. Bonds5

About sodium 6-aminohexanoate

sodium 6-aminohexanoate (PubChem CID 23663648) has the molecular formula C6H12NNaO2 and a molecular weight of 153.16 g/mol. Its IUPAC name is sodium 6-aminohexanoate.

Molecular Properties

Compound Namesodium 6-aminohexanoate
PubChem CID23663648
Molecular FormulaC6H12NNaO2
Molecular Weight153.16 g/mol
Exact Mass153.08
IUPAC Namesodium 6-aminohexanoate
SMILESNCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H13NO2.Na/c7-5-3-1-2-4-6(8)9;/h1-5,7H2,(H,8,9);/q;+1/p-1
InChIKeyCLUHWBURHNNGPK-UHFFFAOYSA-M
XLogP-3.74
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 5-3.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 sodium 6-aminohexanoate?
The IUPAC name of sodium 6-aminohexanoate (CID 23663648) is sodium 6-aminohexanoate.
What is the SMILES notation for sodium 6-aminohexanoate?
The canonical SMILES for sodium 6-aminohexanoate is NCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 6-aminohexanoate?
The InChIKey is CLUHWBURHNNGPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2.Na/c7-5-3-1-2-4-6(8)9;/h1-5,7H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 6-aminohexanoate?
sodium 6-aminohexanoate has a molecular weight of 153.16 g/mol, XLogP of -3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-aminohexanoate is sourced from PubChem (CID 23663648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).