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

C18H37CaClN2O16 — CID 175326642

IUPACcalcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
SMILESCl.NCCCCC(N)C(=O)O.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2]
InChIInChI=1S/C6H14N2O2.2C6H12O7.Ca.ClH/c7-4-2-1-3-5(8)6(9)10;2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h5H,1-4,7-8H2,(H,9,10);2*2-5,7-11H,1H2,(H,12,13);;1H/q;;;+2;/p-2
InChIKeyXIMBRIZAKVXBAD-UHFFFAOYSA-L
MW613.02 g/mol
LogP-10.09
Rot. Bonds15

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

calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride (PubChem CID 175326642) has the molecular formula C18H37CaClN2O16 and a molecular weight of 613.02 g/mol. Its IUPAC name is calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride.

Molecular Properties

Compound Namecalcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
PubChem CID175326642
Molecular FormulaC18H37CaClN2O16
Molecular Weight613.02 g/mol
Exact Mass612.15
IUPAC Namecalcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
SMILESCl.NCCCCC(N)C(=O)O.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2]
InChIInChI=1S/C6H14N2O2.2C6H12O7.Ca.ClH/c7-4-2-1-3-5(8)6(9)10;2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h5H,1-4,7-8H2,(H,9,10);2*2-5,7-11H,1H2,(H,12,13);;1H/q;;;+2;/p-2
InChIKeyXIMBRIZAKVXBAD-UHFFFAOYSA-L
XLogP-10.09
TPSA371.90 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 5-10.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87253984
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2,6-diaminohexanoic acid;titanium
CID 174642581
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
calcium;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate);pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 159287656
calcium bis((2S,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
CID 21118492
calcium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 171361211
2,6-diaminohexanoic acid;zinc;hydrochloride
CID 88512669

Frequently Asked Questions

What is the IUPAC name of calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride?
The IUPAC name of calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride (CID 175326642) is calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride.
What is the SMILES notation for calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride?
The canonical SMILES for calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride is Cl.NCCCCC(N)C(=O)O.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2].
What is the InChIKey of calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride?
The InChIKey is XIMBRIZAKVXBAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14N2O2.2C6H12O7.Ca.ClH/c7-4-2-1-3-5(8)6(9)10;2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h5H,1-4,7-8H2,(H,9,10);2*2-5,7-11H,1H2,(H,12,13);;1H/q;;;+2;/p-2.
What are the key properties of calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride?
calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride has a molecular weight of 613.02 g/mol, XLogP of -10.09, 15 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride is sourced from PubChem (CID 175326642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).