[(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium

C17H22N2O+2 — CID 171628665

IUPAC[(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium
SMILESC=CC(/C=C\OCCC[n+]1ccc(C=C)cc1)=C/C=[NH2+]
InChIInChI=1S/C17H21N2O/c1-3-16(6-10-18)9-15-20-14-5-11-19-12-7-17(4-2)8-13-19/h3-4,6-10,12-13,15,18H,1-2,5,11,14H2/q+1/p+1/b15-9-,16-6-,18-10?
InChIKeyNUWLHSRCOSEOEL-XDDQCCDUSA-O
MW270.38 g/mol
LogP1.48
Rot. Bonds9

About [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium

[(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium (PubChem CID 171628665) has the molecular formula C17H22N2O+2 and a molecular weight of 270.38 g/mol. Its IUPAC name is [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium.

Molecular Properties

Compound Name[(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium
PubChem CID171628665
Molecular FormulaC17H22N2O+2
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium
SMILESC=CC(/C=C\OCCC[n+]1ccc(C=C)cc1)=C/C=[NH2+]
InChIInChI=1S/C17H21N2O/c1-3-16(6-10-18)9-15-20-14-5-11-19-12-7-17(4-2)8-13-19/h3-4,6-10,12-13,15,18H,1-2,5,11,14H2/q+1/p+1/b15-9-,16-6-,18-10?
InChIKeyNUWLHSRCOSEOEL-XDDQCCDUSA-O
XLogP1.48
TPSA38.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium?
The IUPAC name of [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium (CID 171628665) is [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium.
What is the SMILES notation for [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium?
The canonical SMILES for [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium is C=CC(/C=C\OCCC[n+]1ccc(C=C)cc1)=C/C=[NH2+].
What is the InChIKey of [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium?
The InChIKey is NUWLHSRCOSEOEL-XDDQCCDUSA-O. The full InChI is InChI=1S/C17H21N2O/c1-3-16(6-10-18)9-15-20-14-5-11-19-12-7-17(4-2)8-13-19/h3-4,6-10,12-13,15,18H,1-2,5,11,14H2/q+1/p+1/b15-9-,16-6-,18-10?.
What are the key properties of [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium?
[(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium has a molecular weight of 270.38 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z)-3-ethenyl-5-[3-(4-ethenylpyridin-1-ium-1-yl)propoxy]penta-2,4-dienylidene]azanium is sourced from PubChem (CID 171628665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).