2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)

C25H34FeN2O11+2 — CID 58212121

About 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)

2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (PubChem CID 58212121) has the molecular formula C25H34FeN2O11+2 and a molecular weight of 594.40 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

Molecular Properties

• Compound Name: 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• PubChem CID: 58212121
• Molecular Formula: C25H34FeN2O11+2
• Molecular Weight: 594.40 g/mol
• Exact Mass: 594.15
• IUPAC Name: 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
• SMILES: O=C(O)CN(Cc1c(O)cc(CO)cc1CO)CC(CO)N(CC(=O)O)Cc1c(O)ccc(CO)c1CO.[Fe+2]
• InChI: InChI=1S/C25H34N2O11.Fe/c28-10-15-3-17(12-30)19(23(34)4-15)6-26(8-24(35)36)5-18(13-31)27(9-25(37)38)7-20-21(14-32)16(11-29)1-2-22(20)33;/h1-4,18,28-34H,5-14H2,(H,35,36)(H,37,38);/q;+2
• InChIKey: TXQFVLDZGXNOKY-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 222.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.40
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The IUPAC name of 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) (CID 58212121) is 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+).

What is the SMILES notation for 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The canonical SMILES for 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is O=C(O)CN(Cc1c(O)cc(CO)cc1CO)CC(CO)N(CC(=O)O)Cc1c(O)ccc(CO)c1CO.[Fe+2].

What is the InChIKey of 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

The InChIKey is TXQFVLDZGXNOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O11.Fe/c28-10-15-3-17(12-30)19(23(34)4-15)6-26(8-24(35)36)5-18(13-31)27(9-25(37)38)7-20-21(14-32)16(11-29)1-2-22(20)33;/h1-4,18,28-34H,5-14H2,(H,35,36)(H,37,38);/q;+2.

What are the key properties of 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)?

2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) has a molecular weight of 594.40 g/mol, XLogP of -1.10, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[carboxymethyl-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+) is sourced from PubChem (CID 58212121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).