6-azaniumylhexanoate

C6H13NO2 — CID 517030

💊View drug profile → aminocaproic acid
IUPAC6-azaniumylhexanoate
SMILES[NH3+]CCCCCC(=O)[O-]
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
InChIKeySLXKOJJOQWFEFD-UHFFFAOYSA-N
MW131.18 g/mol
LogP-1.46
Rot. Bonds5

About 6-azaniumylhexanoate

6-azaniumylhexanoate (PubChem CID 517030) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 6-azaniumylhexanoate.

Molecular Properties

Compound Name6-azaniumylhexanoate
PubChem CID517030
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name6-azaniumylhexanoate
SMILES[NH3+]CCCCCC(=O)[O-]
InChIInChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
InChIKeySLXKOJJOQWFEFD-UHFFFAOYSA-N
XLogP-1.46
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Aminohexanoic Acid
CID 564
S-2-aminohexanoic acid
CID 6991974
5-Ammoniopentanoate
CID 6992101
7-Aminoheptanoic acid
CID 13580
CID 71774817
CID 71774817
Lysine zwitterion
CID 122198194
(2S)-2-amino-6-azaniumylhexanoate
CID 168007633
(2S)-2,6-diammoniohexanoate
CID 5460926
6-Amino-2-oxohexanoate
CID 25201239
hexanoic acid, 6-amino-, monosodium salt
CID 23663648
Lysinium(1+)
CID 5242389
2-Amino-6-azaniumylhexanoate
CID 5248709

Frequently Asked Questions

What is the IUPAC name of 6-azaniumylhexanoate?
The IUPAC name of 6-azaniumylhexanoate (CID 517030) is 6-azaniumylhexanoate.
What is the SMILES notation for 6-azaniumylhexanoate?
The canonical SMILES for 6-azaniumylhexanoate is [NH3+]CCCCCC(=O)[O-].
What is the InChIKey of 6-azaniumylhexanoate?
The InChIKey is SLXKOJJOQWFEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9).
What are the key properties of 6-azaniumylhexanoate?
6-azaniumylhexanoate has a molecular weight of 131.18 g/mol, XLogP of -1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumylhexanoate is sourced from PubChem (CID 517030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).