tetrakis(2,6-diaminohexanoic acid);dihydrochloride

C24H58Cl2N8O8 — CID 174145709

IUPACtetrakis(2,6-diaminohexanoic acid);dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/4C6H14N2O2.2ClH/c4*7-4-2-1-3-5(8)6(9)10;;/h4*5H,1-4,7-8H2,(H,9,10);2*1H
InChIKeyPKQNCOBBJFYKEB-UHFFFAOYSA-N
MW657.68 g/mol
LogP-1.05
Rot. Bonds20

About tetrakis(2,6-diaminohexanoic acid);dihydrochloride

tetrakis(2,6-diaminohexanoic acid);dihydrochloride (PubChem CID 174145709) has the molecular formula C24H58Cl2N8O8 and a molecular weight of 657.68 g/mol. Its IUPAC name is tetrakis(2,6-diaminohexanoic acid);dihydrochloride.

Molecular Properties

Compound Nametetrakis(2,6-diaminohexanoic acid);dihydrochloride
PubChem CID174145709
Molecular FormulaC24H58Cl2N8O8
Molecular Weight657.68 g/mol
Exact Mass656.38
IUPAC Nametetrakis(2,6-diaminohexanoic acid);dihydrochloride
SMILESCl.Cl.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/4C6H14N2O2.2ClH/c4*7-4-2-1-3-5(8)6(9)10;;/h4*5H,1-4,7-8H2,(H,9,10);2*1H
InChIKeyPKQNCOBBJFYKEB-UHFFFAOYSA-N
XLogP-1.05
TPSA357.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 5-1.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
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 tetrakis(2,6-diaminohexanoic acid);dihydrochloride?
The IUPAC name of tetrakis(2,6-diaminohexanoic acid);dihydrochloride (CID 174145709) is tetrakis(2,6-diaminohexanoic acid);dihydrochloride.
What is the SMILES notation for tetrakis(2,6-diaminohexanoic acid);dihydrochloride?
The canonical SMILES for tetrakis(2,6-diaminohexanoic acid);dihydrochloride is Cl.Cl.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of tetrakis(2,6-diaminohexanoic acid);dihydrochloride?
The InChIKey is PKQNCOBBJFYKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H14N2O2.2ClH/c4*7-4-2-1-3-5(8)6(9)10;;/h4*5H,1-4,7-8H2,(H,9,10);2*1H.
What are the key properties of tetrakis(2,6-diaminohexanoic acid);dihydrochloride?
tetrakis(2,6-diaminohexanoic acid);dihydrochloride has a molecular weight of 657.68 g/mol, XLogP of -1.05, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,6-diaminohexanoic acid);dihydrochloride is sourced from PubChem (CID 174145709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).