sodium 2,6-diaminohexanoic acid

C6H14N2NaO2+ — CID 18320454

IUPACsodium 2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.[Na+]
InChIInChI=1S/C6H14N2O2.Na/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);/q;+1
InChIKeyPBDAWQLIMPWEEF-UHFFFAOYSA-N
MW169.18 g/mol
LogP-3.47
Rot. Bonds5

About sodium 2,6-diaminohexanoic acid

sodium 2,6-diaminohexanoic acid (PubChem CID 18320454) has the molecular formula C6H14N2NaO2+ and a molecular weight of 169.18 g/mol. Its IUPAC name is sodium 2,6-diaminohexanoic acid.

Molecular Properties

Compound Namesodium 2,6-diaminohexanoic acid
PubChem CID18320454
Molecular FormulaC6H14N2NaO2+
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Namesodium 2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.[Na+]
InChIInChI=1S/C6H14N2O2.Na/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);/q;+1
InChIKeyPBDAWQLIMPWEEF-UHFFFAOYSA-N
XLogP-3.47
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-3.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2,6-diaminohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-diaminohexanoic acid?
The IUPAC name of sodium 2,6-diaminohexanoic acid (CID 18320454) is sodium 2,6-diaminohexanoic acid.
What is the SMILES notation for sodium 2,6-diaminohexanoic acid?
The canonical SMILES for sodium 2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.[Na+].
What is the InChIKey of sodium 2,6-diaminohexanoic acid?
The InChIKey is PBDAWQLIMPWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.Na/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);/q;+1.
What are the key properties of sodium 2,6-diaminohexanoic acid?
sodium 2,6-diaminohexanoic acid has a molecular weight of 169.18 g/mol, XLogP of -3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-diaminohexanoic acid is sourced from PubChem (CID 18320454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).