2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate

C7H17N2O3+ — CID 23278784

IUPAC2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
SMILES[NH3+]C(CCCC[NH2+]CO)C(=O)[O-]
InChIInChI=1S/C7H16N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h6,9-10H,1-5,8H2,(H,11,12)/p+1
InChIKeySJHXVCFWVNJCQI-UHFFFAOYSA-O
MW177.22 g/mol
LogP-3.97
Rot. Bonds7

About 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate

2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate (PubChem CID 23278784) has the molecular formula C7H17N2O3+ and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate.

Molecular Properties

Compound Name2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
PubChem CID23278784
Molecular FormulaC7H17N2O3+
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Name2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
SMILES[NH3+]C(CCCC[NH2+]CO)C(=O)[O-]
InChIInChI=1S/C7H16N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h6,9-10H,1-5,8H2,(H,11,12)/p+1
InChIKeySJHXVCFWVNJCQI-UHFFFAOYSA-O
XLogP-3.97
TPSA104.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-3.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium
CID 23278782
2,6-bis(azaniumyl)hexanoate
CID 5242389
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate
CID 140748256
(2S)-2-azaniumyl-3-chloropropanoate
CID 5287866
5-[[amino(azaniumyl)methyl]amino]-2-azaniumylpentanoate
CID 21354865
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
CID 20723678

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate?
The IUPAC name of 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate (CID 23278784) is 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate.
What is the SMILES notation for 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate?
The canonical SMILES for 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate is [NH3+]C(CCCC[NH2+]CO)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate?
The InChIKey is SJHXVCFWVNJCQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h6,9-10H,1-5,8H2,(H,11,12)/p+1.
What are the key properties of 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate?
2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate has a molecular weight of 177.22 g/mol, XLogP of -3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate is sourced from PubChem (CID 23278784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).