1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium

C33H66N9+3 — CID 161070954

IUPAC1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium
SMILESCCCN1CCN(CCC)C1=[N+]1CCCC1.CCCN1CC[N+](C)=C1N1CCCC1.CN1CC[N+](C)=C1N1CCCC1
InChIInChI=1S/C13H26N3.C11H22N3.C9H18N3/c1-3-7-14-11-12-15(8-4-2)13(14)16-9-5-6-10-16;1-3-6-13-10-9-12(2)11(13)14-7-4-5-8-14;1-10-7-8-11(2)9(10)12-5-3-4-6-12/h3-12H2,1-2H3;3-10H2,1-2H3;3-8H2,1-2H3/q3*+1
InChIKeyUEQMRAKLTKZSAI-UHFFFAOYSA-N
MW588.95 g/mol
LogP2.42
Rot. Bonds6

About 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium

1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium (PubChem CID 161070954) has the molecular formula C33H66N9+3 and a molecular weight of 588.95 g/mol. Its IUPAC name is 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium
PubChem CID161070954
Molecular FormulaC33H66N9+3
Molecular Weight588.95 g/mol
Exact Mass588.54
IUPAC Name1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium
SMILESCCCN1CCN(CCC)C1=[N+]1CCCC1.CCCN1CC[N+](C)=C1N1CCCC1.CN1CC[N+](C)=C1N1CCCC1
InChIInChI=1S/C13H26N3.C11H22N3.C9H18N3/c1-3-7-14-11-12-15(8-4-2)13(14)16-9-5-6-10-16;1-3-6-13-10-9-12(2)11(13)14-7-4-5-8-14;1-10-7-8-11(2)9(10)12-5-3-4-6-12/h3-12H2,1-2H3;3-10H2,1-2H3;3-8H2,1-2H3/q3*+1
InChIKeyUEQMRAKLTKZSAI-UHFFFAOYSA-N
XLogP2.42
TPSA28.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.95
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium with MolForge

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Related Compounds

1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine
CID 66591286
1,3-dimethyl-2-pentan-3-yl-4,5-dihydroimidazol-1-ium
CID 138638421
4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)morpholine;1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)piperidine;3-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-1,3-thiazolidine;4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)thiomorpholine;4-(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)morpholine;1,3-dimethyl-2-piperidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium;1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium
CID 158161698
1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
CID 162358246
1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
CID 162358295
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
CID 138677949
1-propylpyrrolidine;hydrobromide
CID 173024709
1-propyl-1,3-diazepane-2-thione
CID 154491724
N-methyl-1-propylazepan-2-imine
CID 130445092
bis(9-tert-butyl-1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium);bis(1-tert-butyl-7-methyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-ium);8-tert-butyl-1-methyl-3,5,6,7-tetrahydroimidazo[1,2-a]pyrimidine-1,4-diium;8-tert-butyl-1-methyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidin-1-ium
CID 158874815
1-(113C)methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
CID 11833318
5-(azocan-1-yl)-3-methyl-1-propylpyrazol-4-amine
CID 66028751

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium (CID 161070954) is 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium is CCCN1CCN(CCC)C1=[N+]1CCCC1.CCCN1CC[N+](C)=C1N1CCCC1.CN1CC[N+](C)=C1N1CCCC1.
What is the InChIKey of 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium?
The InChIKey is UEQMRAKLTKZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N3.C11H22N3.C9H18N3/c1-3-7-14-11-12-15(8-4-2)13(14)16-9-5-6-10-16;1-3-6-13-10-9-12(2)11(13)14-7-4-5-8-14;1-10-7-8-11(2)9(10)12-5-3-4-6-12/h3-12H2,1-2H3;3-10H2,1-2H3;3-8H2,1-2H3/q3*+1.
What are the key properties of 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium?
1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium has a molecular weight of 588.95 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dipropyl-2-pyrrolidin-1-ium-1-ylideneimidazolidine;1-methyl-3-propyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 161070954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).