(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate

C19H36N2O5 — CID 168834965

IUPAC(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate
SMILESCCCCC(CC)COCC(O)C[N+]1(/N=C(\[O-])C(=O)OC)CCCCC1
InChIInChI=1S/C19H36N2O5/c1-4-6-10-16(5-2)14-26-15-17(22)13-21(11-8-7-9-12-21)20-18(23)19(24)25-3/h16-17,22H,4-15H2,1-3H3
InChIKeyVIWPETBCTVNYMM-UHFFFAOYSA-N
MW372.51 g/mol
LogP1.43
Rot. Bonds11

About (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate

(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate (PubChem CID 168834965) has the molecular formula C19H36N2O5 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate.

Molecular Properties

Compound Name(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate
PubChem CID168834965
Molecular FormulaC19H36N2O5
Molecular Weight372.51 g/mol
Exact Mass372.26
IUPAC Name(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate
SMILESCCCCC(CC)COCC(O)C[N+]1(/N=C(\[O-])C(=O)OC)CCCCC1
InChIInChI=1S/C19H36N2O5/c1-4-6-10-16(5-2)14-26-15-17(22)13-21(11-8-7-9-12-21)20-18(23)19(24)25-3/h16-17,22H,4-15H2,1-3H3
InChIKeyVIWPETBCTVNYMM-UHFFFAOYSA-N
XLogP1.43
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-hydroxypropanamide
CID 168834956
N,N'-bis[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-3-oxopentanediamide
CID 168834926
methyl 2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]acetate
CID 60902673
CID 88753128
CID 88753128
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464333
1-(2-ethylhexoxy)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 61365174
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]propanamide
CID 54938909
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
1-(2-ethylhexoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102698045
4-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]butanamide
CID 60909126

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate?
The IUPAC name of (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate (CID 168834965) is (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate.
What is the SMILES notation for (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate?
The canonical SMILES for (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate is CCCCC(CC)COCC(O)C[N+]1(/N=C(\[O-])C(=O)OC)CCCCC1.
What is the InChIKey of (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate?
The InChIKey is VIWPETBCTVNYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O5/c1-4-6-10-16(5-2)14-26-15-17(22)13-21(11-8-7-9-12-21)20-18(23)19(24)25-3/h16-17,22H,4-15H2,1-3H3.
What are the key properties of (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate?
(1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate has a molecular weight of 372.51 g/mol, XLogP of 1.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[1-[3-(2-ethylhexoxy)-2-hydroxypropyl]piperidin-1-ium-1-yl]-2-methoxy-2-oxoethanimidate is sourced from PubChem (CID 168834965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).