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

C25H40FeN2NaO11P2+ — CID 160570469

IUPACsodium;[[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
SMILESCCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)CP(=O)(O)O)CP(=O)(O)O.[Fe].[Na+]
InChIInChI=1S/C25H40N2O11P2.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;;/h5-8,20,28-32H,3-4,9-16H2,1-2H3,(H2,33,34,35)(H2,36,37,38);;/q;;+1
InChIKeyHTBMATCIMGYTMT-UHFFFAOYSA-N
MW685.38 g/mol
LogP-1.86
Rot. Bonds16

About 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

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 (PubChem CID 160570469) has the molecular formula C25H40FeN2NaO11P2+ and a molecular weight of 685.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;[[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
PubChem CID160570469
Molecular FormulaC25H40FeN2NaO11P2+
Molecular Weight685.38 g/mol
Exact Mass685.13
IUPAC Namesodium;[[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
SMILESCCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)CP(=O)(O)O)CP(=O)(O)O.[Fe].[Na+]
InChIInChI=1S/C25H40N2O11P2.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;;/h5-8,20,28-32H,3-4,9-16H2,1-2H3,(H2,33,34,35)(H2,36,37,38);;/q;;+1
InChIKeyHTBMATCIMGYTMT-UHFFFAOYSA-N
XLogP-1.86
TPSA222.69 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.38
LogP ≤ 5-1.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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;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
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
2-[[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonatomethyl)amino]propan-2-yl]-(phosphonatomethyl)amino]methyl]-4-(hydroxymethyl)phenol
CID 58461582
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-[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
2-ethyl-5-propylphenol
CID 522454
5-(bromomethyl)-2-ethylphenol
CID 171653921
(2,4-diethylphenyl)methanol
CID 21414896

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(CO)cc(O)c1CN(CC(CO)N(Cc1c(O)ccc(CO)c1CC)CP(=O)(O)O)CP(=O)(O)O.[Fe].[Na+].
What is the InChIKey of 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?
The InChIKey is HTBMATCIMGYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O11P2.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;;/h5-8,20,28-32H,3-4,9-16H2,1-2H3,(H2,33,34,35)(H2,36,37,38);;/q;;+1.
What are the key properties of 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?
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 has a molecular weight of 685.38 g/mol, XLogP of -1.86, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160570469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).