[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate

C19H21Cl2NO5 — CID 11796033

IUPAC[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate
SMILESCCOc1ccc(-c2ccc(/C(Cl)=C/C=[N+](C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H21ClNO.ClHO4/c1-4-22-18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(20)13-14-21(2)3;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b19-13-;
InChIKeyCLELAYLWBXPMBO-OKOHOLKASA-M
MW414.29 g/mol
LogP-0.08
Rot. Bonds5

About [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate

[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate (PubChem CID 11796033) has the molecular formula C19H21Cl2NO5 and a molecular weight of 414.29 g/mol. Its IUPAC name is [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate
PubChem CID11796033
Molecular FormulaC19H21Cl2NO5
Molecular Weight414.29 g/mol
Exact Mass413.08
IUPAC Name[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate
SMILESCCOc1ccc(-c2ccc(/C(Cl)=C/C=[N+](C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H21ClNO.ClHO4/c1-4-22-18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(20)13-14-21(2)3;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b19-13-;
InChIKeyCLELAYLWBXPMBO-OKOHOLKASA-M
XLogP-0.08
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane
CID 54502240
2-chloro-5-(4-ethoxyphenyl)pyridine
CID 19765548
4-(4-ethoxyphenyl)benzamide
CID 163572533
1-[4-(4-ethoxyphenyl)phenyl]-3-methoxypropan-1-one
CID 82053444
1-(4-ethoxyphenyl)ethenamine
CID 129289710
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
1-[1,4-bis(4-ethoxyphenyl)penta-1,3-dienyl]-4-ethoxybenzene
CID 154202721
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
CID 5218055
1-(4-ethoxyphenyl)-2-(2-hydroxyethylamino)ethanone
CID 82101873
1,2,4,5-tetrakis[2-(4-ethoxyphenyl)phenyl]benzene
CID 59789051

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate (CID 11796033) is [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate is CCOc1ccc(-c2ccc(/C(Cl)=C/C=[N+](C)C)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is CLELAYLWBXPMBO-OKOHOLKASA-M. The full InChI is InChI=1S/C19H21ClNO.ClHO4/c1-4-22-18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(20)13-14-21(2)3;2-1(3,4)5/h5-14H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b19-13-;.
What are the key properties of [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate?
[(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 414.29 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-chloro-3-[4-(4-ethoxyphenyl)phenyl]prop-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 11796033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).