2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)

C24H36F6N5O8+ — CID 157454719

IUPAC2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)
SMILESN=[N+]=NCCOCCOCCOCCOc1ccc(CN2CCC(N)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N5O4.2C2HF3O2/c21-19-5-8-25(9-6-19)17-18-1-3-20(4-2-18)29-16-15-28-14-13-27-12-11-26-10-7-23-24-22;2*3-2(4,5)1(6)7/h1-4,19,22H,5-17,21H2;2*(H,6,7)/q+1;;
InChIKeyQJSUVBGOIZTGDB-UHFFFAOYSA-N
MW636.57 g/mol
LogP2.86
Rot. Bonds15

About 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)

2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157454719) has the molecular formula C24H36F6N5O8+ and a molecular weight of 636.57 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)
PubChem CID157454719
Molecular FormulaC24H36F6N5O8+
Molecular Weight636.57 g/mol
Exact Mass636.25
IUPAC Name2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)
SMILESN=[N+]=NCCOCCOCCOCCOc1ccc(CN2CCC(N)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N5O4.2C2HF3O2/c21-19-5-8-25(9-6-19)17-18-1-3-20(4-2-18)29-16-15-28-14-13-27-12-11-26-10-7-23-24-22;2*3-2(4,5)1(6)7/h1-4,19,22H,5-17,21H2;2*(H,6,7)/q+1;;
InChIKeyQJSUVBGOIZTGDB-UHFFFAOYSA-N
XLogP2.86
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.57
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 167948430
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-amine
CID 23312445
2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958
1-[[4-(2-ethoxyethoxy)phenyl]methyl]piperidine-4-carbohydrazide
CID 54848362
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
2-(4-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 25057052
1-benzyl-4-[2-(2-phenoxyethoxy)ethyl]piperazine;oxalic acid
CID 44828390
4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide
CID 58996574
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419
(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-amine
CID 68965269

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid) (CID 157454719) is 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid) is N=[N+]=NCCOCCOCCOCCOc1ccc(CN2CCC(N)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QJSUVBGOIZTGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N5O4.2C2HF3O2/c21-19-5-8-25(9-6-19)17-18-1-3-20(4-2-18)29-16-15-28-14-13-27-12-11-26-10-7-23-24-22;2*3-2(4,5)1(6)7/h1-4,19,22H,5-17,21H2;2*(H,6,7)/q+1;;.
What are the key properties of 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)?
2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 636.57 g/mol, XLogP of 2.86, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157454719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).