4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron

C11H24FeN4O8 — CID 173290187

IUPAC4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
SMILESN.N.NCC(CC(=O)O)C(CC(=O)O)(CC(=O)O)NCC(=O)O.[Fe]
InChIInChI=1S/C11H18N2O8.Fe.2H3N/c12-4-6(1-7(14)15)11(2-8(16)17,3-9(18)19)13-5-10(20)21;;;/h6,13H,1-5,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;2*1H3
InChIKeyDEVJYZQDYQPCMA-UHFFFAOYSA-N
MW396.18 g/mol
LogP-1.28
Rot. Bonds11

About 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron

4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron (PubChem CID 173290187) has the molecular formula C11H24FeN4O8 and a molecular weight of 396.18 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron.

Molecular Properties

Compound Name4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
PubChem CID173290187
Molecular FormulaC11H24FeN4O8
Molecular Weight396.18 g/mol
Exact Mass396.09
IUPAC Name4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron
SMILESN.N.NCC(CC(=O)O)C(CC(=O)O)(CC(=O)O)NCC(=O)O.[Fe]
InChIInChI=1S/C11H18N2O8.Fe.2H3N/c12-4-6(1-7(14)15)11(2-8(16)17,3-9(18)19)13-5-10(20)21;;;/h6,13H,1-5,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;2*1H3
InChIKeyDEVJYZQDYQPCMA-UHFFFAOYSA-N
XLogP-1.28
TPSA257.25 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.18
LogP ≤ 5-1.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
3,3,4-tris(carboxymethyl)hexanedioic acid
CID 57274228
3-amino-3-(carboxymethyl)-4-(carboxymethylamino)hexanedioic acid
CID 54516734
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
3,4-bis(carboxymethyl)-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]hexanedioic acid
CID 87274006
3-[(3-amino-2-methylpropanoyl)amino]butanoic acid
CID 62670881
(3S)-4-amino-3-fluorobutanoic acid;hydrochloride
CID 155906053
2-(1,1-diaminoethylamino)acetic acid
CID 87239108
3-[(4-amino-3-ethoxybutanoyl)amino]-3-methylbutanoic acid
CID 114227468
2-[2-(carboxymethylamino)-1-hydroxy-2-oxoethyl]butanedioic acid
CID 24800405
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
sodium;4-amino-3,3-bis(carboxymethyl)hexanedioic acid;hydride
CID 173286235

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron?
The IUPAC name of 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron (CID 173290187) is 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron.
What is the SMILES notation for 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron?
The canonical SMILES for 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron is N.N.NCC(CC(=O)O)C(CC(=O)O)(CC(=O)O)NCC(=O)O.[Fe].
What is the InChIKey of 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron?
The InChIKey is DEVJYZQDYQPCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O8.Fe.2H3N/c12-4-6(1-7(14)15)11(2-8(16)17,3-9(18)19)13-5-10(20)21;;;/h6,13H,1-5,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;2*1H3.
What are the key properties of 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron?
4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron has a molecular weight of 396.18 g/mol, XLogP of -1.28, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(carboxymethyl)-3-(carboxymethylamino)hexanedioic acid;azane;iron is sourced from PubChem (CID 173290187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).