[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium

C23H35N2O2+ — CID 142382998

IUPAC[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium
SMILESC=CC(/C=C/c1ccc(N(CCO)CCO)cc1)=C\C=[NH+]\CCCCCC
InChIInChI=1S/C23H34N2O2/c1-3-5-6-7-15-24-16-14-21(4-2)8-9-22-10-12-23(13-11-22)25(17-19-26)18-20-27/h4,8-14,16,26-27H,2-3,5-7,15,17-20H2,1H3/p+1/b9-8+,21-14+,24-16+
InChIKeyBAZDGKDQHKWRKS-KKVLYIDPSA-O
MW371.55 g/mol
LogP2.33
Rot. Bonds14

About [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium

[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium (PubChem CID 142382998) has the molecular formula C23H35N2O2+ and a molecular weight of 371.55 g/mol. Its IUPAC name is [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium.

Molecular Properties

Compound Name[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium
PubChem CID142382998
Molecular FormulaC23H35N2O2+
Molecular Weight371.55 g/mol
Exact Mass371.27
IUPAC Name[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium
SMILESC=CC(/C=C/c1ccc(N(CCO)CCO)cc1)=C\C=[NH+]\CCCCCC
InChIInChI=1S/C23H34N2O2/c1-3-5-6-7-15-24-16-14-21(4-2)8-9-22-10-12-23(13-11-22)25(17-19-26)18-20-27/h4,8-14,16,26-27H,2-3,5-7,15,17-20H2,1H3/p+1/b9-8+,21-14+,24-16+
InChIKeyBAZDGKDQHKWRKS-KKVLYIDPSA-O
XLogP2.33
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium
CID 140682647
[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium;4-bromobut-1-ene;1-but-3-enyl-4-methylpyridin-1-ium;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol;4-methylpyridine;bromide;hydrochloride
CID 158650908
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123270943
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3,4-dibutylthiophene-2-carbaldehyde
CID 11362428
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
N-[3-[[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]propyl]-5-(dithiolan-3-yl)pentanamide
CID 88945419

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium?
The IUPAC name of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium (CID 142382998) is [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium.
What is the SMILES notation for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium?
The canonical SMILES for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium is C=CC(/C=C/c1ccc(N(CCO)CCO)cc1)=C\C=[NH+]\CCCCCC.
What is the InChIKey of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium?
The InChIKey is BAZDGKDQHKWRKS-KKVLYIDPSA-O. The full InChI is InChI=1S/C23H34N2O2/c1-3-5-6-7-15-24-16-14-21(4-2)8-9-22-10-12-23(13-11-22)25(17-19-26)18-20-27/h4,8-14,16,26-27H,2-3,5-7,15,17-20H2,1H3/p+1/b9-8+,21-14+,24-16+.
What are the key properties of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium?
[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium has a molecular weight of 371.55 g/mol, XLogP of 2.33, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-hexylazanium is sourced from PubChem (CID 142382998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).