2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride

C18H39ClN2O14 — CID 174455845

IUPAC2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
SMILESCl.NCCCCC(N)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14N2O2.2C6H12O6.ClH/c7-4-2-1-3-5(8)6(9)10;2*7-1-3(9)5(11)6(12)4(10)2-8;/h5H,1-4,7-8H2,(H,9,10);2*1,3-6,8-12H,2H2;1H
InChIKeyGFQBXPPSPVILQV-UHFFFAOYSA-N
MW542.96 g/mol
LogP-6.81
Rot. Bonds15

About 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride

2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride (PubChem CID 174455845) has the molecular formula C18H39ClN2O14 and a molecular weight of 542.96 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
PubChem CID174455845
Molecular FormulaC18H39ClN2O14
Molecular Weight542.96 g/mol
Exact Mass542.21
IUPAC Name2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
SMILESCl.NCCCCC(N)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14N2O2.2C6H12O6.ClH/c7-4-2-1-3-5(8)6(9)10;2*7-1-3(9)5(11)6(12)4(10)2-8;/h5H,1-4,7-8H2,(H,9,10);2*1,3-6,8-12H,2H2;1H
InChIKeyGFQBXPPSPVILQV-UHFFFAOYSA-N
XLogP-6.81
TPSA325.78 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 5-6.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87253984
(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
2,6-diamino-5-hydroxyhexanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175432317
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253
calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
CID 175326642
(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride
CID 175578892
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
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369
2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87866111

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride?
The IUPAC name of 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride (CID 174455845) is 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride.
What is the SMILES notation for 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride?
The canonical SMILES for 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride is Cl.NCCCCC(N)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride?
The InChIKey is GFQBXPPSPVILQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.2C6H12O6.ClH/c7-4-2-1-3-5(8)6(9)10;2*7-1-3(9)5(11)6(12)4(10)2-8;/h5H,1-4,7-8H2,(H,9,10);2*1,3-6,8-12H,2H2;1H.
What are the key properties of 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride?
2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride has a molecular weight of 542.96 g/mol, XLogP of -6.81, 15 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride is sourced from PubChem (CID 174455845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).