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+)

C31H51FeN3NaO11P2 — CID 53492159

IUPACsodium;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+)
SMILESCCN(CC)CC.CCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Fe+3].[Na+]
InChIInChI=1S/C25H40N2O11P2.C6H15N.Fe.Na/c1-3-18-7-17(12-28)8-25(32)22(18)10-26(15-39(33,34)35)9-20(14-30)27(16-40(36,37)38)11-23-21(4-2)19(13-29)5-6-24(23)31;1-4-7(5-2)6-3;;/h5-8,20,28-32H,3-4,9-16H2,1-2H3,(H2,33,34,35)(H2,36,37,38);4-6H2,1-3H3;;/q;;+3;+1/p-4
InChIKeyGWLJLIQEBNGJQX-UHFFFAOYSA-J
MW782.54 g/mol
LogP-3.04
Rot. Bonds19

About 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+)

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+) (PubChem CID 53492159) has the molecular formula C31H51FeN3NaO11P2 and a molecular weight of 782.54 g/mol. Its IUPAC name is 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+).

Molecular Properties

Compound Namesodium;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+)
PubChem CID53492159
Molecular FormulaC31H51FeN3NaO11P2
Molecular Weight782.54 g/mol
Exact Mass782.22
IUPAC Namesodium;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+)
SMILESCCN(CC)CC.CCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Fe+3].[Na+]
InChIInChI=1S/C25H40N2O11P2.C6H15N.Fe.Na/c1-3-18-7-17(12-28)8-25(32)22(18)10-26(15-39(33,34)35)9-20(14-30)27(16-40(36,37)38)11-23-21(4-2)19(13-29)5-6-24(23)31;1-4-7(5-2)6-3;;/h5-8,20,28-32H,3-4,9-16H2,1-2H3,(H2,33,34,35)(H2,36,37,38);4-6H2,1-3H3;;/q;;+3;+1/p-4
InChIKeyGWLJLIQEBNGJQX-UHFFFAOYSA-J
XLogP-3.04
TPSA237.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.54
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
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'}

Analyze 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+) with MolForge

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Related Compounds

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
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
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-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
2,3-diethyl-5-(hydroxymethyl)benzamide
CID 174782024
formaldehyde;2,3,4-tris(hydroxymethyl)phenol
CID 20553274
2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
CID 58211739
5-(bromomethyl)-2-ethylphenol
CID 171653921

Frequently Asked Questions

What is the IUPAC name of 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+)?
The IUPAC name of 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) is 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+).
What is the SMILES notation for 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+)?
The canonical SMILES for 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+) is CCN(CC)CC.CCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Fe+3].[Na+].
What is the InChIKey of 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+)?
The InChIKey is GWLJLIQEBNGJQX-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H40N2O11P2.C6H15N.Fe.Na/c1-3-18-7-17(12-28)8-25(32)22(18)10-26(15-39(33,34)35)9-20(14-30)27(16-40(36,37)38)11-23-21(4-2)19(13-29)5-6-24(23)31;1-4-7(5-2)6-3;;/h5-8,20,28-32H,3-4,9-16H2,1-2H3,(H2,33,34,35)(H2,36,37,38);4-6H2,1-3H3;;/q;;+3;+1/p-4.
What are the key properties of 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+)?
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+) has a molecular weight of 782.54 g/mol, XLogP of -3.04, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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+) is sourced from PubChem (CID 53492159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).