(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate

C20H36FeN3O4+3 — CID 153461661

IUPAC(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
SMILESCOc1ccc(CN2CCN(C[C@H](C)[O-])CCN(C[C@H](C)O)CC2)cc1.O.[Fe+4]
InChIInChI=1S/C20H34N3O3.Fe.H2O/c1-17(24)14-21-8-9-22(15-18(2)25)11-13-23(12-10-21)16-19-4-6-20(26-3)7-5-19;;/h4-7,17-18,24H,8-16H2,1-3H3;;1H2/q-1;+4;/t17-,18-;;/m0../s1
InChIKeyKSBOJKDDQJEVLP-MPGISEFESA-N
MW438.37 g/mol
LogP-0.58
Rot. Bonds7

About (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate

(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate (PubChem CID 153461661) has the molecular formula C20H36FeN3O4+3 and a molecular weight of 438.37 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
PubChem CID153461661
Molecular FormulaC20H36FeN3O4+3
Molecular Weight438.37 g/mol
Exact Mass438.20
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate
SMILESCOc1ccc(CN2CCN(C[C@H](C)[O-])CCN(C[C@H](C)O)CC2)cc1.O.[Fe+4]
InChIInChI=1S/C20H34N3O3.Fe.H2O/c1-17(24)14-21-8-9-22(15-18(2)25)11-13-23(12-10-21)16-19-4-6-20(26-3)7-5-19;;/h4-7,17-18,24H,8-16H2,1-3H3;;1H2/q-1;+4;/t17-,18-;;/m0../s1
InChIKeyKSBOJKDDQJEVLP-MPGISEFESA-N
XLogP-0.58
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-(2-phenoxypropyl)piperazine
CID 21472218
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
4-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 71783478
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
(2S)-1-[4-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 159707663
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
2-[4-(2-hydroxypropyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 56802864
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate (CID 153461661) is (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate is COc1ccc(CN2CCN(C[C@H](C)[O-])CCN(C[C@H](C)O)CC2)cc1.O.[Fe+4].
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate?
The InChIKey is KSBOJKDDQJEVLP-MPGISEFESA-N. The full InChI is InChI=1S/C20H34N3O3.Fe.H2O/c1-17(24)14-21-8-9-22(15-18(2)25)11-13-23(12-10-21)16-19-4-6-20(26-3)7-5-19;;/h4-7,17-18,24H,8-16H2,1-3H3;;1H2/q-1;+4;/t17-,18-;;/m0../s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate?
(2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate has a molecular weight of 438.37 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxypropyl]-7-[(4-methoxyphenyl)methyl]-1,4,7-triazonan-1-yl]propan-2-olate;iron(4+);hydrate is sourced from PubChem (CID 153461661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).