[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium

C15H23N2O2+ — CID 67602401

IUPAC[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium
SMILESCC(O)[N+](=C/C=C/c1ccc(N(C)C)cc1)C(C)O
InChIInChI=1S/C15H23N2O2/c1-12(18)17(13(2)19)11-5-6-14-7-9-15(10-8-14)16(3)4/h5-13,18-19H,1-4H3/q+1
InChIKeyCETPDYHDIGWTCN-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.53
Rot. Bonds5

About [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium

[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium (PubChem CID 67602401) has the molecular formula C15H23N2O2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium.

Molecular Properties

Compound Name[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium
PubChem CID67602401
Molecular FormulaC15H23N2O2+
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium
SMILESCC(O)[N+](=C/C=C/c1ccc(N(C)C)cc1)C(C)O
InChIInChI=1S/C15H23N2O2/c1-12(18)17(13(2)19)11-5-6-14-7-9-15(10-8-14)16(3)4/h5-13,18-19H,1-4H3/q+1
InChIKeyCETPDYHDIGWTCN-UHFFFAOYSA-N
XLogP1.53
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
3-[4-(dimethylamino)phenyl]-N-phenylprop-2-en-1-imine oxide;hydrochloride
CID 87519765
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium?
The IUPAC name of [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium (CID 67602401) is [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium.
What is the SMILES notation for [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium?
The canonical SMILES for [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium is CC(O)[N+](=C/C=C/c1ccc(N(C)C)cc1)C(C)O.
What is the InChIKey of [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium?
The InChIKey is CETPDYHDIGWTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O2/c1-12(18)17(13(2)19)11-5-6-14-7-9-15(10-8-14)16(3)4/h5-13,18-19H,1-4H3/q+1.
What are the key properties of [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium?
[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium has a molecular weight of 263.36 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-bis(1-hydroxyethyl)azanium is sourced from PubChem (CID 67602401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).