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

C21H29N2O2+ — CID 140682647

IUPAC[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium
SMILESC=CCC/[NH+]=C/C=C(C=C)/C=C/c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C21H28N2O2/c1-3-5-13-22-14-12-19(4-2)6-7-20-8-10-21(11-9-20)23(15-17-24)16-18-25/h3-4,6-12,14,24-25H,1-2,5,13,15-18H2/p+1/b7-6+,19-12+,22-14+
InChIKeyVHGDVCHTYSIJSC-RATAVPRISA-O
MW341.48 g/mol
LogP1.33
Rot. Bonds12

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

[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium (PubChem CID 140682647) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium.

Molecular Properties

Compound Name[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium
PubChem CID140682647
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium
SMILESC=CCC/[NH+]=C/C=C(C=C)/C=C/c1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C21H28N2O2/c1-3-5-13-22-14-12-19(4-2)6-7-20-8-10-21(11-9-20)23(15-17-24)16-18-25/h3-4,6-12,14,24-25H,1-2,5,13,15-18H2/p+1/b7-6+,19-12+,22-14+
InChIKeyVHGDVCHTYSIJSC-RATAVPRISA-O
XLogP1.33
TPSA57.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.33
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': 'isolated_alkene', '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]-hexylazanium
CID 142382998
[(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
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
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
4-[(E)-2-[4-[(2E,4E,6E)-5-ethenyl-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trien-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
CID 118473027
1-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-4-methylbenzene
CID 142164883
2-[N-(2-hydroxyethyl)-4-[(E)-2-thiophen-2-ylethenyl]anilino]ethanol
CID 56646588
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 129246766
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
(E)-4-[4-[(4-tert-butylphenyl)methyl-(2-hydroxyethyl)amino]phenyl]but-3-en-2-one
CID 155805940

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium?
The IUPAC name of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium (CID 140682647) is [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium.
What is the SMILES notation for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium?
The canonical SMILES for [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium is C=CCC/[NH+]=C/C=C(C=C)/C=C/c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium?
The InChIKey is VHGDVCHTYSIJSC-RATAVPRISA-O. The full InChI is InChI=1S/C21H28N2O2/c1-3-5-13-22-14-12-19(4-2)6-7-20-8-10-21(11-9-20)23(15-17-24)16-18-25/h3-4,6-12,14,24-25H,1-2,5,13,15-18H2/p+1/b7-6+,19-12+,22-14+.
What are the key properties of [(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium?
[(2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]-but-3-enylazanium has a molecular weight of 341.48 g/mol, XLogP of 1.33, 12 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]-but-3-enylazanium is sourced from PubChem (CID 140682647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).