sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)

C26H38FeN2NaO12P2 — CID 53492161

IUPACsodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)
SMILESCCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)C(CO)P(=O)([O-])[O-])CP(=O)([O-])[O-].[Fe+3].[Na+]
InChIInChI=1S/C26H42N2O12P2.Fe.Na/c1-3-18-7-17(12-29)8-25(34)22(18)10-27(16-41(35,36)37)9-20(14-31)28(26(15-32)42(38,39)40)11-23-21(4-2)19(13-30)5-6-24(23)33;;/h5-8,20,26,29-34H,3-4,9-16H2,1-2H3,(H2,35,36,37)(H2,38,39,40);;/q;+3;+1/p-4
InChIKeyGKEWWGNFHNFSMH-UHFFFAOYSA-J
MW711.37 g/mol
LogP-5.02
Rot. Bonds17

About sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)

sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+) (PubChem CID 53492161) has the molecular formula C26H38FeN2NaO12P2 and a molecular weight of 711.37 g/mol. Its IUPAC name is sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+).

Molecular Properties

Compound Namesodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)
PubChem CID53492161
Molecular FormulaC26H38FeN2NaO12P2
Molecular Weight711.37 g/mol
Exact Mass711.11
IUPAC Namesodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)
SMILESCCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)C(CO)P(=O)([O-])[O-])CP(=O)([O-])[O-].[Fe+3].[Na+]
InChIInChI=1S/C26H42N2O12P2.Fe.Na/c1-3-18-7-17(12-29)8-25(34)22(18)10-27(16-41(35,36)37)9-20(14-31)28(26(15-32)42(38,39)40)11-23-21(4-2)19(13-30)5-6-24(23)33;;/h5-8,20,26,29-34H,3-4,9-16H2,1-2H3,(H2,35,36,37)(H2,38,39,40);;/q;+3;+1/p-4
InChIKeyGKEWWGNFHNFSMH-UHFFFAOYSA-J
XLogP-5.02
TPSA254.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.37
LogP ≤ 5-5.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

sodium;N,N-diethylethanamine;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)
CID 53492159
sodium;[[2-ethyl-6-hydroxy-3-(hydroxymethyl)phenyl]methyl-[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]-3-hydroxypropan-2-yl]amino]methylphosphonic acid;iron
CID 160570469
2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol
CID 58461582
sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)
CID 158171207
[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-propylamino]methylphosphonic acid
CID 123193541
[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane
CID 159191686
sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
CID 162301284
2,3-diethyl-5-(hydroxymethyl)benzamide
CID 174782024
formaldehyde;2,3,4-tris(hydroxymethyl)phenol
CID 20553274
2-(2,3,4-triethylphenyl)benzene-1,4-diol
CID 101302922
2-[2-[4-[2-[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-3,5-bis(hydroxymethyl)phenol
CID 91309963
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342

Frequently Asked Questions

What is the IUPAC name of sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)?
The IUPAC name of sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+) (CID 53492161) is sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+).
What is the SMILES notation for sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)?
The canonical SMILES for sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+) is CCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)C(CO)P(=O)([O-])[O-])CP(=O)([O-])[O-].[Fe+3].[Na+].
What is the InChIKey of sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)?
The InChIKey is GKEWWGNFHNFSMH-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H42N2O12P2.Fe.Na/c1-3-18-7-17(12-29)8-25(34)22(18)10-27(16-41(35,36)37)9-20(14-31)28(26(15-32)42(38,39)40)11-23-21(4-2)19(13-30)5-6-24(23)33;;/h5-8,20,26,29-34H,3-4,9-16H2,1-2H3,(H2,35,36,37)(H2,38,39,40);;/q;+3;+1/p-4.
What are the key properties of sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+)?
sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+) has a molecular weight of 711.37 g/mol, XLogP of -5.02, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-ethyl-2-[[[1-[[2-ethyl-6-hydroxy-4-(hydroxymethyl)phenyl]methyl-(phosphonatomethyl)amino]-3-hydroxypropan-2-yl]-(2-hydroxy-1-phosphonatoethyl)amino]methyl]-4-(hydroxymethyl)phenol;iron(3+) is sourced from PubChem (CID 53492161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).