[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C20H22ClN3O — CID 16806969

IUPAC[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12.[Cl-]
InChIInChI=1S/C20H21N3O.ClH/c1-23(2,3)14-20(24)22-21-13-19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19;/h4-13H,14H2,1-3H3;1H/b21-13+;
InChIKeyBLSMCBQZEDJQQE-PGCULMPHSA-N
MW355.87 g/mol
LogP0.15
Rot. Bonds4

About [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 16806969) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID16806969
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12.[Cl-]
InChIInChI=1S/C20H21N3O.ClH/c1-23(2,3)14-20(24)22-21-13-19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19;/h4-13H,14H2,1-3H3;1H/b21-13+;
InChIKeyBLSMCBQZEDJQQE-PGCULMPHSA-N
XLogP0.15
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 16806969) is [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is C[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12.[Cl-].
What is the InChIKey of [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is BLSMCBQZEDJQQE-PGCULMPHSA-N. The full InChI is InChI=1S/C20H21N3O.ClH/c1-23(2,3)14-20(24)22-21-13-19-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)19;/h4-13H,14H2,1-3H3;1H/b21-13+;.
What are the key properties of [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 355.87 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 16806969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).