(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium

C7H18N2O3+2 — CID 23278782

IUPAC(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium
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+2
InChIKeySJHXVCFWVNJCQI-UHFFFAOYSA-P
MW178.23 g/mol
LogP-2.63
Rot. Bonds7

About (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium

(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium (PubChem CID 23278782) has the molecular formula C7H18N2O3+2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium.

Molecular Properties

Compound Name(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium
PubChem CID23278782
Molecular FormulaC7H18N2O3+2
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium
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+2
InChIKeySJHXVCFWVNJCQI-UHFFFAOYSA-P
XLogP-2.63
TPSA101.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

2-azaniumyl-6-(hydroxymethylazaniumyl)hexanoate
CID 23278784
[(1S)-1-carboxy-5-sulfamoylpentyl]azanium chloride
CID 11482003
[(1S)-1-carboxy-2-hydroxyethyl]azanium
CID 5460790
[(1S)-1,3-dicarboxypropyl]azanium
CID 5147171
[(1S)-3-bromo-1-carboxypropyl]azanium
CID 50936920
(2-hydroxy-1-hydroxycarbonylethyl)azanium chloride
CID 165413536
tris([(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]azanium);phosphate
CID 131716335
[(1R)-2-azaniumyl-1-carboxyethyl]azanium
CID 102469878
(3-amino-1-carboxy-3-oxopropyl)azanium
CID 5460874
[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
CID 138397877
[(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium dinitrate
CID 139064900
[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium
CID 53497586

Frequently Asked Questions

What is the IUPAC name of (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium?
The IUPAC name of (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium (CID 23278782) is (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium.
What is the SMILES notation for (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium?
The canonical SMILES for (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium is [NH3+]C(CCCC[NH2+]CO)C(=O)O.
What is the InChIKey of (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium?
The InChIKey is SJHXVCFWVNJCQI-UHFFFAOYSA-P. 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+2.
What are the key properties of (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium?
(5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium has a molecular weight of 178.23 g/mol, XLogP of -2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-azaniumyl-5-carboxypentyl)-(hydroxymethyl)azanium is sourced from PubChem (CID 23278782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).