(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride

C6H16Cl2N2O2 — CID 163409206

IUPAC(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
SMILESCl.Cl.[15NH2]CCCC[C@H]([15NH2])C(=O)O
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/i7+1,8+1;;
InChIKeyJBBURJFZIMRPCZ-WLJXYRRISA-N
MW221.10 g/mol
LogP0.37
Rot. Bonds5

About (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride

(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride (PubChem CID 163409206) has the molecular formula C6H16Cl2N2O2 and a molecular weight of 221.10 g/mol. Its IUPAC name is (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
PubChem CID163409206
Molecular FormulaC6H16Cl2N2O2
Molecular Weight221.10 g/mol
Exact Mass220.05
IUPAC Name(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
SMILESCl.Cl.[15NH2]CCCC[C@H]([15NH2])C(=O)O
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/i7+1,8+1;;
InChIKeyJBBURJFZIMRPCZ-WLJXYRRISA-N
XLogP0.37
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 50.37
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

tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
2,6-diaminohexanoic acid;zinc;hydrochloride
CID 88512669
2,6-diaminohexanoic acid;methane;hydrochloride
CID 175503313
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
2,6-diaminohexanoic acid;titanium
CID 174642581
CID 158432126
CID 158432126
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride?
The IUPAC name of (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride (CID 163409206) is (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride is Cl.Cl.[15NH2]CCCC[C@H]([15NH2])C(=O)O.
What is the InChIKey of (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride?
The InChIKey is JBBURJFZIMRPCZ-WLJXYRRISA-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/i7+1,8+1;;.
What are the key properties of (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride?
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride has a molecular weight of 221.10 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride is sourced from PubChem (CID 163409206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).