(1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium

C17H32N3O2+ — CID 123523479

IUPAC(1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium
SMILESCC=C(C=CCC)C(N)=[N+](C)OCC(O)CN1CCCCC1
InChIInChI=1S/C17H31N3O2/c1-4-6-10-15(5-2)17(18)19(3)22-14-16(21)13-20-11-8-7-9-12-20/h5-6,10,16,18,21H,4,7-9,11-14H2,1-3H3/p+1
InChIKeyJTWCXEXCJFYXKK-UHFFFAOYSA-O
MW310.46 g/mol
LogP1.68
Rot. Bonds8

About (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium

(1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium (PubChem CID 123523479) has the molecular formula C17H32N3O2+ and a molecular weight of 310.46 g/mol. Its IUPAC name is (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium.

Molecular Properties

Compound Name(1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium
PubChem CID123523479
Molecular FormulaC17H32N3O2+
Molecular Weight310.46 g/mol
Exact Mass310.25
IUPAC Name(1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium
SMILESCC=C(C=CCC)C(N)=[N+](C)OCC(O)CN1CCCCC1
InChIInChI=1S/C17H31N3O2/c1-4-6-10-15(5-2)17(18)19(3)22-14-16(21)13-20-11-8-7-9-12-20/h5-6,10,16,18,21H,4,7-9,11-14H2,1-3H3/p+1
InChIKeyJTWCXEXCJFYXKK-UHFFFAOYSA-O
XLogP1.68
TPSA61.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z,2E)-2-ethylidene-N'-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-(methylamino)pent-3-enimidamide
CID 144530510
1-(azonan-1-yl)butan-2-ol
CID 130671766
(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 35581687
1-[(E)-2-methylbut-2-enoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 88616223
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-amino-3-(azonan-1-yl)propan-2-ol
CID 127001298
(2S)-1-amino-3-(azonan-1-yl)propan-2-ol
CID 131048167
(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589284
3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
CID 43290259
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium?
The IUPAC name of (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium (CID 123523479) is (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium.
What is the SMILES notation for (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium?
The canonical SMILES for (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium is CC=C(C=CCC)C(N)=[N+](C)OCC(O)CN1CCCCC1.
What is the InChIKey of (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium?
The InChIKey is JTWCXEXCJFYXKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31N3O2/c1-4-6-10-15(5-2)17(18)19(3)22-14-16(21)13-20-11-8-7-9-12-20/h5-6,10,16,18,21H,4,7-9,11-14H2,1-3H3/p+1.
What are the key properties of (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium?
(1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium has a molecular weight of 310.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-ethylidenehex-3-enylidene)-(2-hydroxy-3-piperidin-1-ylpropoxy)-methylazanium is sourced from PubChem (CID 123523479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).