N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline

C18H18ClN2O+ — CID 793039

IUPACN-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN2O/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1
InChIKeyMNDNSIUYIXBUEM-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.50
Rot. Bonds4

About N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline (PubChem CID 793039) has the molecular formula C18H18ClN2O+ and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
PubChem CID793039
Molecular FormulaC18H18ClN2O+
Molecular Weight313.81 g/mol
Exact Mass313.11
IUPAC NameN-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN2O/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1
InChIKeyMNDNSIUYIXBUEM-UHFFFAOYSA-N
XLogP4.50
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
5-chloro-2-[5-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzoxazole iodide
CID 162305063
N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 1381935
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
CID 123243456
N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
CID 91733250
5-chloro-2-(2-ethylbut-1-enyl)-3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-3-ium
CID 20580468
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
[5-chloro-2-[(E)-2-[4-[ethyl(1-trimethylsilylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 54201163
3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
CID 13211917
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
CID 87506324
N-[(E)-2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51349692

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The IUPAC name of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline (CID 793039) is N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline.
What is the SMILES notation for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The canonical SMILES for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline is CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21.
What is the InChIKey of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The InChIKey is MNDNSIUYIXBUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN2O/c1-3-21-16-13-14(19)9-10-17(16)22-18(21)11-12-20(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1.
What are the key properties of N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline?
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline has a molecular weight of 313.81 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline is sourced from PubChem (CID 793039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).