(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide

C12H19IN2O2 — CID 138398554

IUPAC(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide
SMILESI.[H]/N=C1\C=CC=C\C1=C(/[O-])OCC[N+](C)(C)C
InChIInChI=1S/C12H18N2O2.HI/c1-14(2,3)8-9-16-12(15)10-6-4-5-7-11(10)13;/h4-7H,8-9H2,1-3H3,(H-,13,15);1H
InChIKeySAVBGUYMLYHAAR-UHFFFAOYSA-N
MW350.20 g/mol
LogP1.04
Rot. Bonds4

About (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide

(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide (PubChem CID 138398554) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide.

Molecular Properties

Compound Name(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide
PubChem CID138398554
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Name(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide
SMILESI.[H]/N=C1\C=CC=C\C1=C(/[O-])OCC[N+](C)(C)C
InChIInChI=1S/C12H18N2O2.HI/c1-14(2,3)8-9-16-12(15)10-6-4-5-7-11(10)13;/h4-7H,8-9H2,1-3H3,(H-,13,15);1H
InChIKeySAVBGUYMLYHAAR-UHFFFAOYSA-N
XLogP1.04
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-iminocyclohexa-2,5-dien-1-ylidene)-[3-(trimethylazaniumyl)propoxy]methanolate;hydrochloride
CID 171376200
2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
CID 169369058
N-(4-phenyldiazenylphenyl)-1-[2-(trimethylazaniumyl)ethoxy]methanimidate;hydroiodide
CID 138398988
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
CID 102058066
cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 143547651
2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenoxy]ethyl-trimethylazanium
CID 168605345
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683

Frequently Asked Questions

What is the IUPAC name of (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide?
The IUPAC name of (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide (CID 138398554) is (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide.
What is the SMILES notation for (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide?
The canonical SMILES for (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide is I.[H]/N=C1\C=CC=C\C1=C(/[O-])OCC[N+](C)(C)C.
What is the InChIKey of (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide?
The InChIKey is SAVBGUYMLYHAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.HI/c1-14(2,3)8-9-16-12(15)10-6-4-5-7-11(10)13;/h4-7H,8-9H2,1-3H3,(H-,13,15);1H.
What are the key properties of (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide?
(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide has a molecular weight of 350.20 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide is sourced from PubChem (CID 138398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).