calcium;(2S)-2,6-diaminohexanoic acid;carbonate

C7H14CaN2O5 — CID 162223236

IUPACcalcium;(2S)-2,6-diaminohexanoic acid;carbonate
SMILESNCCCC[C@H](N)C(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C6H14N2O2.CH2O3.Ca/c7-4-2-1-3-5(8)6(9)10;2-1(3)4;/h5H,1-4,7-8H2,(H,9,10);(H2,2,3,4);/q;;+2/p-2/t5-;;/m0../s1
InChIKeyZUKKCXAYCOSOAF-XRIGFGBMSA-L
MW246.28 g/mol
LogP-3.30
Rot. Bonds5

About calcium;(2S)-2,6-diaminohexanoic acid;carbonate

calcium;(2S)-2,6-diaminohexanoic acid;carbonate (PubChem CID 162223236) has the molecular formula C7H14CaN2O5 and a molecular weight of 246.28 g/mol. Its IUPAC name is calcium;(2S)-2,6-diaminohexanoic acid;carbonate.

Molecular Properties

Compound Namecalcium;(2S)-2,6-diaminohexanoic acid;carbonate
PubChem CID162223236
Molecular FormulaC7H14CaN2O5
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Namecalcium;(2S)-2,6-diaminohexanoic acid;carbonate
SMILESNCCCC[C@H](N)C(=O)O.O=C([O-])[O-].[Ca+2]
InChIInChI=1S/C6H14N2O2.CH2O3.Ca/c7-4-2-1-3-5(8)6(9)10;2-1(3)4;/h5H,1-4,7-8H2,(H,9,10);(H2,2,3,4);/q;;+2/p-2/t5-;;/m0../s1
InChIKeyZUKKCXAYCOSOAF-XRIGFGBMSA-L
XLogP-3.30
TPSA152.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 5-3.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of calcium;(2S)-2,6-diaminohexanoic acid;carbonate?
The IUPAC name of calcium;(2S)-2,6-diaminohexanoic acid;carbonate (CID 162223236) is calcium;(2S)-2,6-diaminohexanoic acid;carbonate.
What is the SMILES notation for calcium;(2S)-2,6-diaminohexanoic acid;carbonate?
The canonical SMILES for calcium;(2S)-2,6-diaminohexanoic acid;carbonate is NCCCC[C@H](N)C(=O)O.O=C([O-])[O-].[Ca+2].
What is the InChIKey of calcium;(2S)-2,6-diaminohexanoic acid;carbonate?
The InChIKey is ZUKKCXAYCOSOAF-XRIGFGBMSA-L. The full InChI is InChI=1S/C6H14N2O2.CH2O3.Ca/c7-4-2-1-3-5(8)6(9)10;2-1(3)4;/h5H,1-4,7-8H2,(H,9,10);(H2,2,3,4);/q;;+2/p-2/t5-;;/m0../s1.
What are the key properties of calcium;(2S)-2,6-diaminohexanoic acid;carbonate?
calcium;(2S)-2,6-diaminohexanoic acid;carbonate has a molecular weight of 246.28 g/mol, XLogP of -3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S)-2,6-diaminohexanoic acid;carbonate is sourced from PubChem (CID 162223236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).