(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride

C13H26ClN3 — CID 134873523

IUPAC(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride
SMILESCN1CC[N+](C)=C1/C=C(/N(C)C)C(C)(C)C.[Cl-]
InChIInChI=1S/C13H26N3.ClH/c1-13(2,3)11(14(4)5)10-12-15(6)8-9-16(12)7;/h10H,8-9H2,1-7H3;1H/q+1;/p-1
InChIKeyORYWLNATKJCFIO-UHFFFAOYSA-M
MW259.82 g/mol
LogP-1.53
Rot. Bonds2

About (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride

(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride (PubChem CID 134873523) has the molecular formula C13H26ClN3 and a molecular weight of 259.82 g/mol. Its IUPAC name is (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride.

Molecular Properties

Compound Name(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride
PubChem CID134873523
Molecular FormulaC13H26ClN3
Molecular Weight259.82 g/mol
Exact Mass259.18
IUPAC Name(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride
SMILESCN1CC[N+](C)=C1/C=C(/N(C)C)C(C)(C)C.[Cl-]
InChIInChI=1S/C13H26N3.ClH/c1-13(2,3)11(14(4)5)10-12-15(6)8-9-16(12)7;/h10H,8-9H2,1-7H3;1H/q+1;/p-1
InChIKeyORYWLNATKJCFIO-UHFFFAOYSA-M
XLogP-1.53
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate
CID 134873525
[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium chloride
CID 134894284
1-[2-(1,5-Dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium
CID 59960083
1-ethenyl-4-[(Z)-prop-1-enyl]-2-[(E)-prop-1-enyl]-4,5-dihydroimidazole
CID 124112790
(4E,5E)-5-ethylidene-2-methyl-4-(2-methylpropylidene)-1-propan-2-ylimidazole
CID 135162548
(5E)-5-ethylidene-1,2,4,4-tetramethylimidazole
CID 137427466
5,7-Ditert-butyl-2-methyl-2,3-dihydroimidazo[1,2-c]pyrimidine
CID 138722622
(4E,5E)-1,2-dimethyl-4,5-di(propylidene)imidazole;ethane
CID 143526407
7-Tert-butyl-2,3-dihydroimidazo[1,2-c]pyrimidine
CID 144986473
(5E)-2-methyl-1-propan-2-yl-5-propylidene-4H-imidazole
CID 154967867
(5E)-2-methyl-4-methylidene-1-propan-2-yl-5-propylideneimidazole
CID 155017668
(5E)-2,4-dimethyl-1-propan-2-yl-5-propylidene-4H-imidazole
CID 166928816

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride?
The IUPAC name of (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride (CID 134873523) is (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride.
What is the SMILES notation for (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride?
The canonical SMILES for (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride is CN1CC[N+](C)=C1/C=C(/N(C)C)C(C)(C)C.[Cl-].
What is the InChIKey of (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride?
The InChIKey is ORYWLNATKJCFIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26N3.ClH/c1-13(2,3)11(14(4)5)10-12-15(6)8-9-16(12)7;/h10H,8-9H2,1-7H3;1H/q+1;/p-1.
What are the key properties of (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride?
(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride has a molecular weight of 259.82 g/mol, XLogP of -1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride is sourced from PubChem (CID 134873523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).