[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C14H22ClN3O3 — CID 11483897

IUPAC[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCOCOc1cccc(/C=N/NC(=O)C[N+](C)(C)C)c1.[Cl-]
InChIInChI=1S/C14H21N3O3.ClH/c1-17(2,3)10-14(18)16-15-9-12-6-5-7-13(8-12)20-11-19-4;/h5-9H,10-11H2,1-4H3;1H/b15-9+;
InChIKeyRTRCMLIWUYMDJJ-NSPIFIKESA-N
MW315.80 g/mol
LogP-2.17
Rot. Bonds7

About [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 11483897) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID11483897
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESCOCOc1cccc(/C=N/NC(=O)C[N+](C)(C)C)c1.[Cl-]
InChIInChI=1S/C14H21N3O3.ClH/c1-17(2,3)10-14(18)16-15-9-12-6-5-7-13(8-12)20-11-19-4;/h5-9H,10-11H2,1-4H3;1H/b15-9+;
InChIKeyRTRCMLIWUYMDJJ-NSPIFIKESA-N
XLogP-2.17
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium
CID 5474238
[2-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474227
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(Z)-(3-ethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 40618803
N-[(3-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 761649
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 19208653
2-(3-methoxyphenoxy)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 19208665
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
2-(4-chloro-3,5-dimethylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 5419197
[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 54609722

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 11483897) is [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is COCOc1cccc(/C=N/NC(=O)C[N+](C)(C)C)c1.[Cl-].
What is the InChIKey of [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is RTRCMLIWUYMDJJ-NSPIFIKESA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-17(2,3)10-14(18)16-15-9-12-6-5-7-13(8-12)20-11-19-4;/h5-9H,10-11H2,1-4H3;1H/b15-9+;.
What are the key properties of [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 315.80 g/mol, XLogP of -2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 11483897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).