disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)

C22H42Fe2N4Na2O30S4 — CID 173332071

About disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)

disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol) (PubChem CID 173332071) has the molecular formula C22H42Fe2N4Na2O30S4 and a molecular weight of 1128.51 g/mol. Its IUPAC name is disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol).

Molecular Properties

• Compound Name: disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)
• PubChem CID: 173332071
• Molecular Formula: C22H42Fe2N4Na2O30S4
• Molecular Weight: 1128.51 g/mol
• Exact Mass: 1127.93
• IUPAC Name: disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)
• SMILES: C=O.C=O.O=C(O)CN(CC(=O)O)CC(OS(=O)(=O)O)N(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(OS(=O)(=O)O)N(CC(=O)O)CC(=O)O.OSO.OSO.[Fe].[Fe].[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/2C10H16N2O12S.2CH2O.2Fe.2Na.2H2O2S.2H/c2*13-7(14)2-11(3-8(15)16)1-6(24-25(21,22)23)12(4-9(17)18)5-10(19)20;2*1-2;;;;;2*1-3-2;;/h2*6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22,23);2*1H2;;;;;2*1-2H;;/q;;;;;;2*+1;;;2*-1
• InChIKey: IXUFHKNBOGUUKJ-UHFFFAOYSA-N
• XLogP: -10.66
• TPSA: 553.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.51
LogP ≤ 5	-10.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)?

The IUPAC name of disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol) (CID 173332071) is disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol).

What is the SMILES notation for disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)?

The canonical SMILES for disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol) is C=O.C=O.O=C(O)CN(CC(=O)O)CC(OS(=O)(=O)O)N(CC(=O)O)CC(=O)O.O=C(O)CN(CC(=O)O)CC(OS(=O)(=O)O)N(CC(=O)O)CC(=O)O.OSO.OSO.[Fe].[Fe].[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)?

The InChIKey is IXUFHKNBOGUUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N2O12S.2CH2O.2Fe.2Na.2H2O2S.2H/c2*13-7(14)2-11(3-8(15)16)1-6(24-25(21,22)23)12(4-9(17)18)5-10(19)20;2*1-2;;;;;2*1-3-2;;/h2*6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22,23);2*1H2;;;;;2*1-2H;;/q;;;;;;2*+1;;;2*-1.

What are the key properties of disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol)?

disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol) has a molecular weight of 1128.51 g/mol, XLogP of -10.66, 26 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(2-[[2-[bis(carboxymethyl)amino]-2-sulfooxyethyl]-(carboxymethyl)amino]acetic acid);formaldehyde;hydride;iron;bis(sulfanediol) is sourced from PubChem (CID 173332071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).