trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium

C12H18N3O4S+ — CID 5474238

IUPACtrimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium
SMILESC[N+](C)(C)CC(=O)N/N=C\c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C12H17N3O4S/c1-15(2,3)9-12(16)14-13-8-10-5-4-6-11(7-10)20(17,18)19/h4-8H,9H2,1-3H3,(H-,14,16,17,18,19)/p+1/b13-8-
InChIKeyQNHVKBQTUCEFHH-JYRVWZFOSA-O
MW300.36 g/mol
LogP0.09
Rot. Bonds5

About trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium

trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium (PubChem CID 5474238) has the molecular formula C12H18N3O4S+ and a molecular weight of 300.36 g/mol. Its IUPAC name is trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium
PubChem CID5474238
Molecular FormulaC12H18N3O4S+
Molecular Weight300.36 g/mol
Exact Mass300.10
IUPAC Nametrimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium
SMILESC[N+](C)(C)CC(=O)N/N=C\c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C12H17N3O4S/c1-15(2,3)9-12(16)14-13-8-10-5-4-6-11(7-10)20(17,18)19/h4-8H,9H2,1-3H3,(H-,14,16,17,18,19)/p+1/b13-8-
InChIKeyQNHVKBQTUCEFHH-JYRVWZFOSA-O
XLogP0.09
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474227
[2-[(2E)-2-[[3-(methoxymethoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 11483897
trimethyl-[2-oxo-2-[(2Z)-2-[[4-[4-[(Z)-[[2-(trimethylazaniumyl)acetyl]hydrazinylidene]methyl]-N-[4-[(Z)-[[2-(trimethylazaniumyl)acetyl]hydrazinylidene]methyl]phenyl]anilino]phenyl]methylidene]hydrazinyl]ethyl]azanium
CID 132568696
N,N'-bis[(3-chlorophenyl)methylideneamino]propanediamide
CID 3386676
[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 117060553
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
[2-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 5474234
[2-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 54599008
trimethyl-[2-oxo-2-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]azanium chloride
CID 87145992
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 136700893
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium?
The IUPAC name of trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium (CID 5474238) is trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium?
The canonical SMILES for trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium is C[N+](C)(C)CC(=O)N/N=C\c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium?
The InChIKey is QNHVKBQTUCEFHH-JYRVWZFOSA-O. The full InChI is InChI=1S/C12H17N3O4S/c1-15(2,3)9-12(16)14-13-8-10-5-4-6-11(7-10)20(17,18)19/h4-8H,9H2,1-3H3,(H-,14,16,17,18,19)/p+1/b13-8-.
What are the key properties of trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium?
trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium has a molecular weight of 300.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-oxo-2-[(2Z)-2-[(3-sulfophenyl)methylidene]hydrazinyl]ethyl]azanium is sourced from PubChem (CID 5474238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).