iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate

C23H30FeN3O3 — CID 171758884

IUPACiron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate
SMILESC[C@H]([O-])CN1CCN(Cc2ccccc2[O-])CCN(Cc2ccccc2[O-])CC1.[Fe+3]
InChIInChI=1S/C23H32N3O3.Fe/c1-19(27)16-24-10-12-25(17-20-6-2-4-8-22(20)28)14-15-26(13-11-24)18-21-7-3-5-9-23(21)29;/h2-9,19,28-29H,10-18H2,1H3;/q-1;+3/p-2/t19-;/m0./s1
InChIKeyPCSMTQNUIVEFQG-FYZYNONXSA-L
MW452.36 g/mol
LogP0.20
Rot. Bonds6

About iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate

iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate (PubChem CID 171758884) has the molecular formula C23H30FeN3O3 and a molecular weight of 452.36 g/mol. Its IUPAC name is iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate.

Molecular Properties

Compound Nameiron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate
PubChem CID171758884
Molecular FormulaC23H30FeN3O3
Molecular Weight452.36 g/mol
Exact Mass452.16
IUPAC Nameiron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate
SMILESC[C@H]([O-])CN1CCN(Cc2ccccc2[O-])CCN(Cc2ccccc2[O-])CC1.[Fe+3]
InChIInChI=1S/C23H32N3O3.Fe/c1-19(27)16-24-10-12-25(17-20-6-2-4-8-22(20)28)14-15-26(13-11-24)18-21-7-3-5-9-23(21)29;/h2-9,19,28-29H,10-18H2,1H3;/q-1;+3/p-2/t19-;/m0./s1
InChIKeyPCSMTQNUIVEFQG-FYZYNONXSA-L
XLogP0.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-[[2-[[4,7-bis[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenyl]methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(5+);iron(6+);dihydrate
CID 164850269
sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
CID 171758915
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
CID 165144516
iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate
CID 153461646
2-methyl-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 112553363
1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-2-amine
CID 117372131
1-(4-benzylpiperazin-1-yl)propane-2-thiol
CID 88685831
(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
CID 153461661
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
[2-(azetidin-1-ylmethyl)phenyl]boronic acid
CID 175402198
2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 117372127

Frequently Asked Questions

What is the IUPAC name of iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate?
The IUPAC name of iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate (CID 171758884) is iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate.
What is the SMILES notation for iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate?
The canonical SMILES for iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate is C[C@H]([O-])CN1CCN(Cc2ccccc2[O-])CCN(Cc2ccccc2[O-])CC1.[Fe+3].
What is the InChIKey of iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate?
The InChIKey is PCSMTQNUIVEFQG-FYZYNONXSA-L. The full InChI is InChI=1S/C23H32N3O3.Fe/c1-19(27)16-24-10-12-25(17-20-6-2-4-8-22(20)28)14-15-26(13-11-24)18-21-7-3-5-9-23(21)29;/h2-9,19,28-29H,10-18H2,1H3;/q-1;+3/p-2/t19-;/m0./s1.
What are the key properties of iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate?
iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate has a molecular weight of 452.36 g/mol, XLogP of 0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);2-[[4-[(2-oxidophenyl)methyl]-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]methyl]phenolate is sourced from PubChem (CID 171758884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).