sodium;2,6-diaminohexanoic acid;chloride

C6H14ClN2NaO2 — CID 175575487

IUPACsodium;2,6-diaminohexanoic acid;chloride
SMILESNCCCCC(N)C(=O)O.[Cl-].[Na+]
InChIInChI=1S/C6H14N2O2.ClH.Na/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);1H;/q;;+1/p-1
InChIKeyAHBYGPRVLOPQSJ-UHFFFAOYSA-M
MW204.63 g/mol
LogP-6.46
Rot. Bonds5

About sodium;2,6-diaminohexanoic acid;chloride

sodium;2,6-diaminohexanoic acid;chloride (PubChem CID 175575487) has the molecular formula C6H14ClN2NaO2 and a molecular weight of 204.63 g/mol. Its IUPAC name is sodium;2,6-diaminohexanoic acid;chloride.

Molecular Properties

Compound Namesodium;2,6-diaminohexanoic acid;chloride
PubChem CID175575487
Molecular FormulaC6H14ClN2NaO2
Molecular Weight204.63 g/mol
Exact Mass204.06
IUPAC Namesodium;2,6-diaminohexanoic acid;chloride
SMILESNCCCCC(N)C(=O)O.[Cl-].[Na+]
InChIInChI=1S/C6H14N2O2.ClH.Na/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);1H;/q;;+1/p-1
InChIKeyAHBYGPRVLOPQSJ-UHFFFAOYSA-M
XLogP-6.46
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 5-6.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,6-diaminohexanoic acid
CID 18320454
2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
CID 45382156
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
potassium;(2S)-2,6-diaminohexanoic acid;chloride;hydrochloride
CID 161346238
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-diaminohexanoic acid;chloride?
The IUPAC name of sodium;2,6-diaminohexanoic acid;chloride (CID 175575487) is sodium;2,6-diaminohexanoic acid;chloride.
What is the SMILES notation for sodium;2,6-diaminohexanoic acid;chloride?
The canonical SMILES for sodium;2,6-diaminohexanoic acid;chloride is NCCCCC(N)C(=O)O.[Cl-].[Na+].
What is the InChIKey of sodium;2,6-diaminohexanoic acid;chloride?
The InChIKey is AHBYGPRVLOPQSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O2.ClH.Na/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);1H;/q;;+1/p-1.
What are the key properties of sodium;2,6-diaminohexanoic acid;chloride?
sodium;2,6-diaminohexanoic acid;chloride has a molecular weight of 204.63 g/mol, XLogP of -6.46, 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;chloride is sourced from PubChem (CID 175575487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).