(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride

C13H21ClN2O2 — CID 171376200

IUPAC(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride
SMILESCl.[H]N=C1C=CC(=C([O-])OCCC[N+](C)(C)C)C=C1
InChIInChI=1S/C13H20N2O2.ClH/c1-15(2,3)9-4-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,4,9-10H2,1-3H3,(H-,14,16);1H
InChIKeyARQBXLBFYVSWCK-UHFFFAOYSA-N
MW272.78 g/mol
LogP1.24
Rot. Bonds5

About (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride

(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride (PubChem CID 171376200) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride.

Molecular Properties

Compound Name(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride
PubChem CID171376200
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride
SMILESCl.[H]N=C1C=CC(=C([O-])OCCC[N+](C)(C)C)C=C1
InChIInChI=1S/C13H20N2O2.ClH/c1-15(2,3)9-4-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,4,9-10H2,1-3H3,(H-,14,16);1H
InChIKeyARQBXLBFYVSWCK-UHFFFAOYSA-N
XLogP1.24
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide
CID 171375898
(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide
CID 138398554
sodium 4-[3-(trimethylazaniumyl)propoxycarbonyl]benzenesulfonate
CID 172682188
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
methane;3-methoxypropyl(trimethyl)azanium
CID 159181056
3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
CID 173034903
3-hydroxypropyl(trimethyl)azanium;hydrochloride
CID 88716804
3-aminopropyl(trimethyl)azanium;hydrochloride
CID 173485800
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
trimethyl-[3-(2-methylprop-1-enoxy)propyl]azanium chloride
CID 172695546

Frequently Asked Questions

What is the IUPAC name of (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride?
The IUPAC name of (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride (CID 171376200) is (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride.
What is the SMILES notation for (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride?
The canonical SMILES for (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride is Cl.[H]N=C1C=CC(=C([O-])OCCC[N+](C)(C)C)C=C1.
What is the InChIKey of (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride?
The InChIKey is ARQBXLBFYVSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/c1-15(2,3)9-4-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,4,9-10H2,1-3H3,(H-,14,16);1H.
What are the key properties of (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride?
(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride is sourced from PubChem (CID 171376200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).