(2S)-2,6-diaminohexanoic acid;hydron;dichloride

C6H16Cl2N2O2 — CID 45382156

IUPAC(2S)-2,6-diaminohexanoic acid;hydron;dichloride
SMILESNCCCC[C@H](N)C(=O)O.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C6H14N2O2.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H/t5-;;/m0../s1
InChIKeyJBBURJFZIMRPCZ-XRIGFGBMSA-N
MW219.11 g/mol
LogP-6.24
Rot. Bonds5

About (2S)-2,6-diaminohexanoic acid;hydron;dichloride

(2S)-2,6-diaminohexanoic acid;hydron;dichloride (PubChem CID 45382156) has the molecular formula C6H16Cl2N2O2 and a molecular weight of 219.11 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;hydron;dichloride.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;hydron;dichloride
PubChem CID45382156
Molecular FormulaC6H16Cl2N2O2
Molecular Weight219.11 g/mol
Exact Mass218.06
IUPAC Name(2S)-2,6-diaminohexanoic acid;hydron;dichloride
SMILESNCCCC[C@H](N)C(=O)O.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C6H14N2O2.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H/t5-;;/m0../s1
InChIKeyJBBURJFZIMRPCZ-XRIGFGBMSA-N
XLogP-6.24
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 5-6.24
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

2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
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
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;hydron;dichloride?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;hydron;dichloride (CID 45382156) is (2S)-2,6-diaminohexanoic acid;hydron;dichloride.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;hydron;dichloride?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;hydron;dichloride is NCCCC[C@H](N)C(=O)O.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;hydron;dichloride?
The InChIKey is JBBURJFZIMRPCZ-XRIGFGBMSA-N. The full InChI is InChI=1S/C6H14N2O2.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H/t5-;;/m0../s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;hydron;dichloride?
(2S)-2,6-diaminohexanoic acid;hydron;dichloride has a molecular weight of 219.11 g/mol, XLogP of -6.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;hydron;dichloride is sourced from PubChem (CID 45382156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).