tris((2S)-2,6-diaminohexanoic acid);iron

C18H42FeN6O6 — CID 153408479

IUPACtris((2S)-2,6-diaminohexanoic acid);iron
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.[Fe]
InChIInChI=1S/3C6H14N2O2.Fe/c3*7-4-2-1-3-5(8)6(9)10;/h3*5H,1-4,7-8H2,(H,9,10);/t3*5-;/m000./s1
InChIKeyXYPZLHCBBHJJOO-BBDGQJMTSA-N
MW494.42 g/mol
LogP-1.42
Rot. Bonds15

About tris((2S)-2,6-diaminohexanoic acid);iron

tris((2S)-2,6-diaminohexanoic acid);iron (PubChem CID 153408479) has the molecular formula C18H42FeN6O6 and a molecular weight of 494.42 g/mol. Its IUPAC name is tris((2S)-2,6-diaminohexanoic acid);iron.

Molecular Properties

Compound Nametris((2S)-2,6-diaminohexanoic acid);iron
PubChem CID153408479
Molecular FormulaC18H42FeN6O6
Molecular Weight494.42 g/mol
Exact Mass494.25
IUPAC Nametris((2S)-2,6-diaminohexanoic acid);iron
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.[Fe]
InChIInChI=1S/3C6H14N2O2.Fe/c3*7-4-2-1-3-5(8)6(9)10;/h3*5H,1-4,7-8H2,(H,9,10);/t3*5-;/m000./s1
InChIKeyXYPZLHCBBHJJOO-BBDGQJMTSA-N
XLogP-1.42
TPSA268.02 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 5-1.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(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
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2,6-diaminohexanoic acid);iron?
The IUPAC name of tris((2S)-2,6-diaminohexanoic acid);iron (CID 153408479) is tris((2S)-2,6-diaminohexanoic acid);iron.
What is the SMILES notation for tris((2S)-2,6-diaminohexanoic acid);iron?
The canonical SMILES for tris((2S)-2,6-diaminohexanoic acid);iron is NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.[Fe].
What is the InChIKey of tris((2S)-2,6-diaminohexanoic acid);iron?
The InChIKey is XYPZLHCBBHJJOO-BBDGQJMTSA-N. The full InChI is InChI=1S/3C6H14N2O2.Fe/c3*7-4-2-1-3-5(8)6(9)10;/h3*5H,1-4,7-8H2,(H,9,10);/t3*5-;/m000./s1.
What are the key properties of tris((2S)-2,6-diaminohexanoic acid);iron?
tris((2S)-2,6-diaminohexanoic acid);iron has a molecular weight of 494.42 g/mol, XLogP of -1.42, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-2,6-diaminohexanoic acid);iron is sourced from PubChem (CID 153408479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).