3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide

C19H33IN2O2 — CID 171375898

IUPAC3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide
SMILESI.[H]N=C1C=CC(=C([O-])OCCC[N+](C)(CCCC)CCCC)C=C1
InChIInChI=1S/C19H32N2O2.HI/c1-4-6-13-21(3,14-7-5-2)15-8-16-23-19(22)17-9-11-18(20)12-10-17;/h9-12H,4-8,13-16H2,1-3H3,(H-,20,22);1H
InChIKeyNGEUXSSSMJHBIG-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.78
Rot. Bonds11

About 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide

3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide (PubChem CID 171375898) has the molecular formula C19H33IN2O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide.

Molecular Properties

Compound Name3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide
PubChem CID171375898
Molecular FormulaC19H33IN2O2
Molecular Weight448.39 g/mol
Exact Mass448.16
IUPAC Name3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide
SMILESI.[H]N=C1C=CC(=C([O-])OCCC[N+](C)(CCCC)CCCC)C=C1
InChIInChI=1S/C19H32N2O2.HI/c1-4-6-13-21(3,14-7-5-2)15-8-16-23-19(22)17-9-11-18(20)12-10-17;/h9-12H,4-8,13-16H2,1-3H3,(H-,20,22);1H
InChIKeyNGEUXSSSMJHBIG-UHFFFAOYSA-N
XLogP3.78
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.78
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': '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
ethyl carbonate;tributyl(methyl)azanium
CID 137355967
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
propan-2-yl carbonate;tributyl(methyl)azanium
CID 137355880
decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
2,2-difluoroacetate;tributyl(methyl)azanium
CID 127262882
2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240984
butyl-dodecyl-methyl-octylazanium
CID 71382086

Frequently Asked Questions

What is the IUPAC name of 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide?
The IUPAC name of 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide (CID 171375898) is 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide.
What is the SMILES notation for 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide?
The canonical SMILES for 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide is I.[H]N=C1C=CC(=C([O-])OCCC[N+](C)(CCCC)CCCC)C=C1.
What is the InChIKey of 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide?
The InChIKey is NGEUXSSSMJHBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2.HI/c1-4-6-13-21(3,14-7-5-2)15-8-16-23-19(22)17-9-11-18(20)12-10-17;/h9-12H,4-8,13-16H2,1-3H3,(H-,20,22);1H.
What are the key properties of 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide?
3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dibutyl(methyl)azaniumyl]propoxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate;hydroiodide is sourced from PubChem (CID 171375898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).