iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol

C20H44FeN4O4+3 — CID 164850270

IUPACiron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@H](C)O)CCN(C[C@H](C)O)CCN(C[C@H](C)O)CC1.[Fe+3]
InChIInChI=1S/C20H44N4O4.Fe/c1-17(25)13-21-5-7-22(14-18(2)26)9-11-24(16-20(4)28)12-10-23(8-6-21)15-19(3)27;/h17-20,25-28H,5-16H2,1-4H3;/q;+3/t17-,18-,19-,20-;/m0./s1
InChIKeyFABLGSKHEWMLAV-NAACWRBGSA-N
MW460.44 g/mol
LogP-1.27
Rot. Bonds8

About iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol

iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol (PubChem CID 164850270) has the molecular formula C20H44FeN4O4+3 and a molecular weight of 460.44 g/mol. Its IUPAC name is iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol.

Molecular Properties

Compound Nameiron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
PubChem CID164850270
Molecular FormulaC20H44FeN4O4+3
Molecular Weight460.44 g/mol
Exact Mass460.27
IUPAC Nameiron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(C[C@H](C)O)CCN(C[C@H](C)O)CCN(C[C@H](C)O)CC1.[Fe+3]
InChIInChI=1S/C20H44N4O4.Fe/c1-17(25)13-21-5-7-22(14-18(2)26)9-11-24(16-20(4)28)12-10-23(8-6-21)15-19(3)27;/h17-20,25-28H,5-16H2,1-4H3;/q;+3/t17-,18-,19-,20-;/m0./s1
InChIKeyFABLGSKHEWMLAV-NAACWRBGSA-N
XLogP-1.27
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
CID 18413085
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
3-[4-(2-hydroxypropyl)piperazin-1-yl]propane-1,2-diol
CID 139832285
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
(2R)-1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 120848866
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
1-(4-aminopiperidin-1-yl)propan-2-ol
CID 60886845
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410

Frequently Asked Questions

What is the IUPAC name of iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
The IUPAC name of iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol (CID 164850270) is iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol.
What is the SMILES notation for iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
The canonical SMILES for iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol is C[C@H](O)CN1CCN(C[C@H](C)O)CCN(C[C@H](C)O)CCN(C[C@H](C)O)CC1.[Fe+3].
What is the InChIKey of iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
The InChIKey is FABLGSKHEWMLAV-NAACWRBGSA-N. The full InChI is InChI=1S/C20H44N4O4.Fe/c1-17(25)13-21-5-7-22(14-18(2)26)9-11-24(16-20(4)28)12-10-23(8-6-21)15-19(3)27;/h17-20,25-28H,5-16H2,1-4H3;/q;+3/t17-,18-,19-,20-;/m0./s1.
What are the key properties of iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol has a molecular weight of 460.44 g/mol, XLogP of -1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol is sourced from PubChem (CID 164850270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).