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

C13H26ClN3O4 — CID 134873525

IUPAC(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate
SMILESCN1CC[N+](C)=C1/C=C(/N(C)C)C(C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H26N3.ClHO4/c1-13(2,3)11(14(4)5)10-12-15(6)8-9-16(12)7;2-1(3,4)5/h10H,8-9H2,1-7H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOOSBXSSQTGCFDQ-UHFFFAOYSA-M
MW323.82 g/mol
LogP-3.29
Rot. Bonds2

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

(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate (PubChem CID 134873525) has the molecular formula C13H26ClN3O4 and a molecular weight of 323.82 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 perchlorate.

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 perchlorate
PubChem CID134873525
Molecular FormulaC13H26ClN3O4
Molecular Weight323.82 g/mol
Exact Mass323.16
IUPAC Name(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate
SMILESCN1CC[N+](C)=C1/C=C(/N(C)C)C(C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H26N3.ClHO4/c1-13(2,3)11(14(4)5)10-12-15(6)8-9-16(12)7;2-1(3,4)5/h10H,8-9H2,1-7H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOOSBXSSQTGCFDQ-UHFFFAOYSA-M
XLogP-3.29
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate
CID 134873322
(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride
CID 134873523
(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
(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine
CID 134873524

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 perchlorate?
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 perchlorate (CID 134873525) is (E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate.
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 perchlorate?
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 perchlorate is CN1CC[N+](C)=C1/C=C(/N(C)C)C(C)(C)C.[O-][Cl+3]([O-])([O-])[O-].
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 perchlorate?
The InChIKey is OOSBXSSQTGCFDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26N3.ClHO4/c1-13(2,3)11(14(4)5)10-12-15(6)8-9-16(12)7;2-1(3,4)5/h10H,8-9H2,1-7H3;(H,2,3,4,5)/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 perchlorate?
(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate has a molecular weight of 323.82 g/mol, XLogP of -3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 perchlorate is sourced from PubChem (CID 134873525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).