iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate

C13H27FeN3O2+4 — CID 153461646

IUPACiron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate
SMILESC[C@H]([O-])CN1CCN(C)CCN(C[C@H](C)[O-])CC1.[Fe+6]
InChIInChI=1S/C13H27N3O2.Fe/c1-12(17)10-15-6-4-14(3)5-7-16(9-8-15)11-13(2)18;/h12-13H,4-11H2,1-3H3;/q-2;+6/t12-,13-;/m0./s1
InChIKeyYUROWQWOMZMQIV-QNTKWALQSA-N
MW313.22 g/mol
LogP-1.97
Rot. Bonds4

About iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate

iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate (PubChem CID 153461646) has the molecular formula C13H27FeN3O2+4 and a molecular weight of 313.22 g/mol. Its IUPAC name is iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate.

Molecular Properties

Compound Nameiron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate
PubChem CID153461646
Molecular FormulaC13H27FeN3O2+4
Molecular Weight313.22 g/mol
Exact Mass313.14
IUPAC Nameiron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate
SMILESC[C@H]([O-])CN1CCN(C)CCN(C[C@H](C)[O-])CC1.[Fe+6]
InChIInChI=1S/C13H27N3O2.Fe/c1-12(17)10-15-6-4-14(3)5-7-16(9-8-15)11-13(2)18;/h12-13H,4-11H2,1-3H3;/q-2;+6/t12-,13-;/m0./s1
InChIKeyYUROWQWOMZMQIV-QNTKWALQSA-N
XLogP-1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(2-methylpropyl)piperazine
CID 20562082
1-methyl-4-[(2S)-2-methylbutyl]piperazine
CID 130224614
1-(2-tert-butyl-3,3-dimethylbutyl)-4-methylpiperazine
CID 176871085
1-(2,2-difluoroethyl)-4-methylpiperazine
CID 76646739
1-methyl-4-(2-methylpropyl)-1,4-diazepane
CID 58719890
3-methyl-1-(4-methylpiperazin-1-yl)butan-2-amine
CID 43199421
1-methyl-4-[(2S)-2-methylsulfanylpropyl]piperazine
CID 155404296
1-ethyl-4,7-dimethyl-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane
CID 118545612
1-ethyl-4-(2-methylpropyl)piperazine;1-methyl-4-(2-methylpropyl)piperazine
CID 165044772
2-methyl-3-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)propan-1-amine
CID 62438498
(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
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160

Frequently Asked Questions

What is the IUPAC name of iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate?
The IUPAC name of iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate (CID 153461646) is iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate.
What is the SMILES notation for iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate?
The canonical SMILES for iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate is C[C@H]([O-])CN1CCN(C)CCN(C[C@H](C)[O-])CC1.[Fe+6].
What is the InChIKey of iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate?
The InChIKey is YUROWQWOMZMQIV-QNTKWALQSA-N. The full InChI is InChI=1S/C13H27N3O2.Fe/c1-12(17)10-15-6-4-14(3)5-7-16(9-8-15)11-13(2)18;/h12-13H,4-11H2,1-3H3;/q-2;+6/t12-,13-;/m0./s1.
What are the key properties of iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate?
iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate has a molecular weight of 313.22 g/mol, XLogP of -1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron(6+);(2S)-1-[4-methyl-7-[(2S)-2-oxidopropyl]-1,4,7-triazonan-1-yl]propan-2-olate is sourced from PubChem (CID 153461646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).